NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	bmrb_id	cing	stage	position	program	type	subtype	subsubtype
	24082	2k0a RC	15644	cing	1-original	2	XPLOR/CNS	distance	NOE	ambi

assign ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 100 and name HB3
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  )
       ( resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 100 and name HE1
  ) 3.3 0.7 0.7 volume=0.838 peak=1046 ppm1=2.999 ppm2=7.845

assign ( resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 100 and name HB3
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.3 0.7 0.7 volume=0.820 peak=1047 ppm1=7.843 ppm2=2.999

assign ( resid 14 and name HE22
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 100 and name HB3
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.2 0.6 0.6 volume=1.225 peak=1048 ppm1=6.962 ppm2=2.998

assign ( resid 4 and name HB3
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 69 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 2.8 0.6 0.6 volume=2.029 peak=1049 ppm1=3.004 ppm2=4.547

assign ( resid 36 and name HD#
  )
       ( resid 36 and name HN
  ) 3.6 0.7 0.7 volume=0.991 peak=1050 ppm1=7.148 ppm2=8.723

assign ( resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  )
       ( resid 72 and name HN
  ) 3.5 0.7 0.7 volume=0.727 peak=1051 ppm1=6.975 ppm2=9.337

assign ( resid 72 and name HN
  )
       ( resid 4 and name HD2
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 4.4 0.9 0.9 volume=0.190 peak=1052 ppm1=9.335 ppm2=6.893

assign ( resid 6 and name HB2
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 82 and name HA
  )
       ( resid 6 and name HA
  or resid 62 and name HA
  or resid 95 and name HA
  ) 3.1 0.6 0.6 volume=1.129 peak=1053 ppm1=3.223 ppm2=4.690

assign ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 42 and name HE2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 68 and name HB3
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 100 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  )
       ( resid 6 and name HA
  or resid 62 and name HA
  or resid 95 and name HA
  ) 3.2 0.6 0.6 volume=1.063 peak=1054 ppm1=2.980 ppm2=4.689

assign ( resid 50 and name HN
  or resid 56 and name HN
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 71 and name HZ
  or resid 101 and name HE#
  ) 3.4 0.7 0.7 volume=0.971 peak=1055 ppm1=7.855 ppm2=7.340

assign ( resid 51 and name HN
  or resid 55 and name HN
  )
       ( resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 100 and name HE1
  ) 3.3 0.7 0.7 volume=0.877 peak=1056 ppm1=7.338 ppm2=7.856

assign ( resid 7 and name HB3
  or resid 23 and name HB2
  or resid 40 and name HE2
  or resid 71 and name HB3
  or resid 72 and name HB2
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 3.0 0.6 0.6 volume=1.355 peak=1057 ppm1=2.614 ppm2=2.846

assign ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  )
       ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 23 and name HB2
  or resid 40 and name HE2
  or resid 71 and name HB3
  or resid 72 and name HB2
  or resid 98 and name HB2
  ) 3.0 0.6 0.6 volume=1.381 peak=1058 ppm1=2.848 ppm2=2.612

assign ( resid 71 and name HN
  )
       ( resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 95 and name HD21
  ) 3.3 0.7 0.7 volume=0.915 peak=1059 ppm1=8.878 ppm2=6.930

assign ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.1 0.6 0.6 volume=1.293 peak=1060 ppm1=3.126 ppm2=4.545

assign ( resid 4 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 69 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 2.9 0.6 0.6 volume=1.875 peak=1061 ppm1=3.018 ppm2=4.548

assign ( resid 4 and name HB3
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  )
       ( resid 51 and name HN
  or resid 62 and name HD21
  or resid 101 and name HE#
  ) 3.3 0.7 0.7 volume=1.071 peak=1062 ppm1=3.005 ppm2=7.367

assign ( resid 4 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 78 and name HD3
  or resid 100 and name HB2
  or resid 101 and name HB3
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.0 0.6 0.6 volume=1.555 peak=1063 ppm1=3.036 ppm2=4.546

assign ( resid 14 and name HE22
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  )
       ( resid 4 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.7 0.7 0.7 volume=0.495 peak=1064 ppm1=6.960 ppm2=3.032

assign ( resid 5 and name HE21
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.3 0.7 0.7 volume=0.830 peak=1065 ppm1=7.485 ppm2=2.110

assign ( resid 5 and name HE22
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.7 0.7 0.7 volume=0.463 peak=1066 ppm1=6.821 ppm2=2.109

assign ( resid 5 and name HA
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  )
       ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 3.6 0.7 0.7 volume=0.468 peak=1067 ppm1=4.210 ppm2=1.912

assign ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 4.0 0.8 0.8 volume=0.272 peak=1068 ppm1=4.207 ppm2=1.869

assign ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 58 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 81 and name HB2
  ) 3.7 0.7 0.7 volume=0.416 peak=1069 ppm1=4.209 ppm2=2.112

assign ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 2.9 0.6 0.6 volume=1.898 peak=1070 ppm1=8.380 ppm2=2.126

assign ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 2.9 0.6 0.6 volume=1.853 peak=1071 ppm1=8.380 ppm2=1.972

assign ( resid 18 and name HN
  )
       ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG2
  ) 3.5 0.7 0.7 volume=0.547 peak=1072 ppm1=8.624 ppm2=2.358

assign ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG2
  )
       ( resid 18 and name HN
  ) 3.7 0.7 0.7 volume=0.404 peak=1073 ppm1=2.367 ppm2=8.624

assign ( resid 25 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.1 0.6 0.6 volume=1.269 peak=1074 ppm1=8.392 ppm2=3.006

assign ( resid 25 and name HN
  or resid 48 and name HN
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.3 0.7 0.7 volume=0.794 peak=1075 ppm1=8.391 ppm2=2.870

assign ( resid 25 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 3.0 0.6 0.6 volume=1.524 peak=1076 ppm1=8.398 ppm2=4.464

assign ( resid 57 and name HD21
  )
       ( resid 27 and name HB3
  or resid 33 and name HB3
  or resid 57 and name HB3
  ) 3.2 0.6 0.6 volume=0.964 peak=1077 ppm1=7.194 ppm2=2.493

assign ( resid 27 and name HN
  or resid 57 and name HD21
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 3.4 0.7 0.7 volume=0.700 peak=1078 ppm1=7.197 ppm2=2.854

assign ( resid 41 and name HN
  or resid 57 and name HN
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 3.3 0.7 0.7 volume=0.826 peak=1079 ppm1=7.651 ppm2=2.848

assign ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 83 and name HN
  ) 3.5 0.7 0.7 volume=0.579 peak=1080 ppm1=2.858 ppm2=7.196

assign ( resid 27 and name HB3
  or resid 33 and name HB3
  or resid 57 and name HB3
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 83 and name HN
  ) 3.0 0.6 0.6 volume=1.472 peak=1081 ppm1=2.487 ppm2=7.194

assign ( resid 29 and name HE3
  or resid 64 and name HB3
  or resid 95 and name HB3
  )
       ( resid 8 and name HN
  or resid 28 and name HN
  or resid 52 and name HN
  or resid 64 and name HD21
  ) 4.2 0.8 0.8 volume=0.204 peak=1082 ppm1=2.793 ppm2=7.944

assign ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 4 and name HD2
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 3.6 0.7 0.7 volume=0.622 peak=1083 ppm1=2.870 ppm2=6.904

assign ( resid 29 and name HE3
  or resid 64 and name HB3
  or resid 95 and name HB3
  )
       ( resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 3.6 0.7 0.7 volume=0.637 peak=1084 ppm1=2.796 ppm2=6.912

assign ( resid 64 and name HD21
  )
       ( resid 48 and name HD22
  or resid 64 and name HD22
  ) 3.0 0.6 0.6 volume=1.385 peak=1085 ppm1=7.945 ppm2=7.093

assign ( resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HE#
  or resid 95 and name HD21
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.5 0.7 0.7 volume=0.779 peak=1086 ppm1=6.907 ppm2=2.868

assign ( resid 64 and name HN
  or resid 95 and name HD21
  )
       ( resid 29 and name HE3
  or resid 64 and name HB3
  or resid 95 and name HB2
  or resid 95 and name HB3
  ) 3.3 0.7 0.7 volume=0.783 peak=1087 ppm1=6.907 ppm2=2.799

assign ( resid 4 and name HB2
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  )
       ( resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  ) 3.0 0.6 0.6 volume=1.501 peak=1088 ppm1=2.954 ppm2=2.676

assign ( resid 4 and name HB2
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  )
       ( resid 18 and name HE21
  or resid 68 and name HD21
  or resid 107 and name HN
  ) 3.9 0.8 0.8 volume=0.325 peak=1089 ppm1=2.955 ppm2=7.751

assign ( resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  )
       ( resid 18 and name HE21
  or resid 68 and name HD21
  or resid 80 and name HN
  or resid 107 and name HN
  ) 3.5 0.7 0.7 volume=0.601 peak=1090 ppm1=2.677 ppm2=7.749

assign ( resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  )
       ( resid 18 and name HE21
  or resid 68 and name HD21
  or resid 80 and name HN
  or resid 107 and name HN
  ) 4.0 0.8 0.8 volume=0.247 peak=1091 ppm1=8.168 ppm2=7.749

assign ( resid 68 and name HD21
  )
       ( resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  ) 3.3 0.7 0.7 volume=0.873 peak=1092 ppm1=7.751 ppm2=2.674

assign ( resid 68 and name HD21
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 3.6 0.7 0.7 volume=0.524 peak=1093 ppm1=7.749 ppm2=2.955

assign ( resid 68 and name HN
  )
       ( resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  ) 3.2 0.6 0.6 volume=0.982 peak=1094 ppm1=8.166 ppm2=2.680

assign ( resid 6 and name HN
  or resid 68 and name HN
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 3.5 0.7 0.7 volume=0.620 peak=1095 ppm1=8.166 ppm2=2.959

assign ( resid 68 and name HD22
  )
       ( resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  ) 3.6 0.7 0.7 volume=0.515 peak=1096 ppm1=7.000 ppm2=2.677

assign ( resid 68 and name HD22
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 3.8 0.8 0.8 volume=0.365 peak=1097 ppm1=6.999 ppm2=2.955

assign ( resid 91 and name HD22
  )
       ( resid 74 and name HZ2
  or resid 84 and name HN
  or resid 91 and name HD21
  ) 2.7 0.5 0.5 volume=2.543 peak=1098 ppm1=6.964 ppm2=7.569

assign ( resid 44 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  )
       ( resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 95 and name HD21
  ) 3.3 0.7 0.7 volume=1.042 peak=1099 ppm1=7.601 ppm2=6.921

assign ( resid 95 and name HD21
  )
       ( resid 44 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 91 and name HD21
  or resid 95 and name HD22
  ) 3.1 0.6 0.6 volume=1.295 peak=1100 ppm1=6.915 ppm2=7.605

assign ( resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  or resid 107 and name HG1#
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 4.0 0.8 0.8 volume=0.765 peak=1101 ppm1=0.869 ppm2=8.896

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.5 0.7 0.7 volume=1.186 peak=1102 ppm1=1.035 ppm2=8.886

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 70 and name HB#
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.5 0.7 0.7 volume=1.057 peak=1103 ppm1=1.013 ppm2=8.881

assign ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.8 0.8 0.8 volume=1.104 peak=1104 ppm1=0.893 ppm2=8.888

assign ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.5 0.7 0.7 volume=1.000 peak=1105 ppm1=0.794 ppm2=8.137

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  )
       ( resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 102 and name HN
  or resid 104 and name HN
  ) 3.3 0.7 0.7 volume=2.576 peak=1106 ppm1=0.942 ppm2=8.226

assign ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.7 0.7 0.7 volume=1.237 peak=1107 ppm1=0.907 ppm2=8.161

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  )
       ( resid 32 and name HN
  ) 3.6 0.7 0.7 volume=1.419 peak=1108 ppm1=0.943 ppm2=8.621

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 81 and name HN
  ) 3.0 0.6 0.6 volume=1.344 peak=1109 ppm1=1.509 ppm2=8.440

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.3 0.7 0.7 volume=0.885 peak=1110 ppm1=1.510 ppm2=8.497

assign ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 59 and name HB
  or resid 83 and name HB2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  )
       ( resid 11 and name HN
  or resid 36 and name HN
  or resid 89 and name HN
  ) 3.4 0.7 0.7 volume=0.746 peak=1111 ppm1=1.966 ppm2=8.769

assign ( resid 89 and name HB
  )
       ( resid 11 and name HN
  or resid 89 and name HN
  ) 3.1 0.6 0.6 volume=1.209 peak=1112 ppm1=1.943 ppm2=8.771

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.3 0.7 0.7 volume=0.904 peak=1113 ppm1=1.579 ppm2=8.889

assign ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.4 0.7 0.7 volume=0.643 peak=1114 ppm1=1.491 ppm2=8.886

assign ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  )
       ( resid 46 and name HN
  ) 3.8 0.8 0.8 volume=0.604 peak=1115 ppm1=0.793 ppm2=9.751

assign ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  )
       ( resid 46 and name HN
  ) 3.2 0.6 0.6 volume=1.091 peak=1116 ppm1=2.418 ppm2=9.748

assign ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  )
       ( resid 76 and name HN
  ) 3.4 0.7 0.7 volume=0.752 peak=1117 ppm1=3.167 ppm2=9.431

assign ( resid 6 and name HB2
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 82 and name HA
  )
       ( resid 82 and name HN
  ) 3.4 0.7 0.7 volume=0.733 peak=1118 ppm1=3.227 ppm2=9.252

assign ( resid 37 and name HA
  or resid 65 and name HA
  )
       ( resid 66 and name HN
  ) 3.0 0.6 0.6 volume=1.424 peak=1119 ppm1=4.000 ppm2=9.068

assign ( resid 5 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.7 0.7 0.7 volume=0.439 peak=1120 ppm1=4.231 ppm2=8.885

assign ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.6 0.7 0.7 volume=0.458 peak=1121 ppm1=4.062 ppm2=8.386

assign ( resid 9 and name HA
  or resid 25 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 3 and name HN
  or resid 10 and name HN
  or resid 105 and name HN
  ) 3.4 0.7 0.7 volume=0.706 peak=1122 ppm1=4.312 ppm2=8.340

assign ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.4 0.7 0.7 volume=0.682 peak=1123 ppm1=4.375 ppm2=8.123

assign ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  ) 3.3 0.7 0.7 volume=0.847 peak=1124 ppm1=4.066 ppm2=8.014

assign ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 11 and name HA
  or resid 16 and name HA1
  or resid 78 and name HA
  or resid 94 and name HB2
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.6 0.7 0.7 volume=0.502 peak=1125 ppm1=3.824 ppm2=8.249

assign ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.3 0.7 0.7 volume=0.803 peak=1126 ppm1=3.469 ppm2=8.484

assign ( resid 66 and name HA2
  or resid 74 and name HB2
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.5 0.7 0.7 volume=0.610 peak=1127 ppm1=3.448 ppm2=8.486

assign ( resid 13 and name HE2
  or resid 30 and name HB3
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 76 and name HB2
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.5 0.7 0.7 volume=0.554 peak=1128 ppm1=3.196 ppm2=8.486

assign ( resid 32 and name HB
  or resid 44 and name HD3
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 101 and name HB2
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 3.4 0.7 0.7 volume=0.654 peak=1129 ppm1=3.110 ppm2=8.621

assign ( resid 20 and name HA1
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 83 and name HE3
  or resid 83 and name HE2
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.2 0.6 0.6 volume=0.974 peak=1130 ppm1=2.943 ppm2=8.494

assign ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.3 0.7 0.7 volume=0.910 peak=1131 ppm1=2.967 ppm2=8.487

assign ( resid 4 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.2 0.6 0.6 volume=1.017 peak=1132 ppm1=3.009 ppm2=8.396

assign ( resid 26 and name HB3
  or resid 57 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  )
       ( resid 7 and name HN
  or resid 16 and name HN
  or resid 26 and name HN
  or resid 98 and name HN
  or resid 105 and name HN
  ) 3.5 0.7 0.7 volume=0.604 peak=1133 ppm1=2.835 ppm2=8.292

assign ( resid 7 and name HB3
  or resid 23 and name HB2
  or resid 40 and name HE2
  or resid 71 and name HB3
  or resid 72 and name HB2
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  ) 3.4 0.7 0.7 volume=0.710 peak=1134 ppm1=2.609 ppm2=9.005

assign ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 69 and name HB2
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.3 0.7 0.7 volume=0.789 peak=1135 ppm1=2.447 ppm2=8.490

assign ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  ) 3.4 0.7 0.7 volume=0.659 peak=1136 ppm1=3.126 ppm2=7.657

assign ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  ) 3.4 0.7 0.7 volume=0.716 peak=1137 ppm1=3.118 ppm2=7.653

assign ( resid 12 and name HB2
  or resid 40 and name HB2
  or resid 56 and name HB2
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  ) 3.5 0.7 0.7 volume=0.613 peak=1138 ppm1=2.029 ppm2=7.648

assign ( resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  )
       ( resid 33 and name HN
  or resid 41 and name HN
  or resid 44 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  ) 3.6 0.7 0.7 volume=0.475 peak=1139 ppm1=2.084 ppm2=7.629

assign ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  )
       ( resid 28 and name HN
  or resid 52 and name HN
  ) 3.7 0.7 0.7 volume=0.428 peak=1140 ppm1=4.256 ppm2=7.917

assign ( resid 37 and name HA
  or resid 49 and name HA
  or resid 80 and name HA1
  or resid 93 and name HA2
  or resid 93 and name HA1
  )
       ( resid 18 and name HE21
  or resid 68 and name HD21
  or resid 80 and name HN
  ) 3.5 0.7 0.7 volume=0.570 peak=1141 ppm1=3.969 ppm2=7.718

assign ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  ) 3.5 0.7 0.7 volume=0.576 peak=1142 ppm1=3.485 ppm2=8.014

assign ( resid 15 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  )
       ( resid 44 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 91 and name HD21
  or resid 95 and name HD22
  ) 3.0 0.6 0.6 volume=1.495 peak=1143 ppm1=3.605 ppm2=7.603

assign ( resid 15 and name HD3
  or resid 43 and name HA
  )
       ( resid 4 and name HD2
  or resid 72 and name HE#
  ) 3.4 0.7 0.7 volume=0.910 peak=1144 ppm1=3.602 ppm2=6.887

assign ( resid 83 and name HN
  )
       ( resid 74 and name HZ2
  or resid 84 and name HN
  or resid 91 and name HD21
  ) 3.2 0.6 0.6 volume=0.935 peak=1145 ppm1=7.196 ppm2=7.559

assign ( resid 29 and name HN
  )
       ( resid 28 and name HN
  or resid 52 and name HN
  ) 3.4 0.7 0.7 volume=0.735 peak=1146 ppm1=7.531 ppm2=7.911

assign ( resid 57 and name HN
  )
       ( resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 100 and name HE1
  ) 3.4 0.7 0.7 volume=0.674 peak=1147 ppm1=7.652 ppm2=7.851

assign ( resid 84 and name HN
  )
       ( resid 4 and name HE1
  or resid 85 and name HN
  or resid 88 and name HN
  or resid 107 and name HN
  ) 3.3 0.7 0.7 volume=0.889 peak=1148 ppm1=7.558 ppm2=7.784

assign ( resid 79 and name HN
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 3.2 0.6 0.6 volume=0.941 peak=1149 ppm1=7.627 ppm2=8.204

assign ( resid 62 and name HN
  )
       ( resid 6 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  ) 3.1 0.6 0.6 volume=1.153 peak=1150 ppm1=7.843 ppm2=8.176

assign ( resid 27 and name HN
  )
       ( resid 7 and name HN
  or resid 26 and name HN
  or resid 98 and name HN
  or resid 105 and name HN
  ) 2.9 0.6 0.6 volume=1.871 peak=1151 ppm1=7.181 ppm2=8.295

assign ( resid 33 and name HN
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 3.2 0.6 0.6 volume=0.938 peak=1152 ppm1=7.657 ppm2=8.619

assign ( resid 33 and name HN
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.1 0.6 0.6 volume=1.101 peak=1153 ppm1=7.656 ppm2=8.471

assign ( resid 80 and name HN
  )
       ( resid 81 and name HN
  ) 3.0 0.6 0.6 volume=1.547 peak=1154 ppm1=7.718 ppm2=8.440

assign ( resid 41 and name HN
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  or resid 42 and name HN
  ) 3.3 0.7 0.7 volume=0.836 peak=1155 ppm1=7.648 ppm2=9.002

assign ( resid 61 and name HN
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.1 0.6 0.6 volume=1.245 peak=1156 ppm1=8.177 ppm2=8.891

assign ( resid 68 and name HN
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 2.9 0.6 0.6 volume=1.977 peak=1157 ppm1=8.163 ppm2=8.489

assign ( resid 14 and name HE22
  or resid 71 and name HD#
  or resid 95 and name HD21
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  or resid 42 and name HN
  ) 3.6 0.7 0.7 volume=0.545 peak=1158 ppm1=6.931 ppm2=9.003

assign ( resid 67 and name HB
  )
       ( resid 43 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.3 0.7 0.7 volume=0.867 peak=1159 ppm1=2.170 ppm2=8.165

assign ( resid 17 and name HB
  or resid 75 and name HB3
  or resid 75 and name HB2
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.2 0.6 0.6 volume=0.952 peak=1160 ppm1=2.257 ppm2=8.144

assign ( resid 17 and name HB
  or resid 75 and name HB3
  or resid 75 and name HB2
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.2 0.6 0.6 volume=0.918 peak=1161 ppm1=2.280 ppm2=8.142

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 33 and name HN
  or resid 41 and name HN
  or resid 44 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  ) 3.0 0.6 0.6 volume=1.391 peak=1162 ppm1=1.754 ppm2=7.628

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.3 0.7 0.7 volume=0.851 peak=1163 ppm1=1.861 ppm2=8.549

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.2 0.6 0.6 volume=0.991 peak=1164 ppm1=1.859 ppm2=8.381

assign ( resid 10 and name HB3
  or resid 13 and name HD3
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 104 and name HB2
  or resid 105 and name HB3
  )
       ( resid 3 and name HN
  or resid 10 and name HN
  or resid 105 and name HN
  ) 3.4 0.7 0.7 volume=0.708 peak=1165 ppm1=1.801 ppm2=8.339

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  )
       ( resid 3 and name HN
  or resid 10 and name HN
  or resid 105 and name HN
  ) 3.5 0.7 0.7 volume=0.626 peak=1166 ppm1=1.774 ppm2=8.343

assign ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HB2
  or resid 97 and name HG
  or resid 97 and name HB2
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 3.4 0.7 0.7 volume=0.740 peak=1167 ppm1=1.623 ppm2=8.206

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB2
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 3.4 0.7 0.7 volume=0.753 peak=1168 ppm1=1.611 ppm2=8.204

assign ( resid 36 and name HN
  )
       ( resid 7 and name HA
  or resid 35 and name HA
  ) 2.9 0.6 0.6 volume=1.784 peak=1169 ppm1=8.721 ppm2=4.618

assign ( resid 71 and name HN
  )
       ( resid 2 and name HA
  or resid 34 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 100 and name HA
  ) 2.9 0.6 0.6 volume=1.906 peak=1170 ppm1=8.877 ppm2=4.512

assign ( resid 59 and name HN
  or resid 60 and name HN
  or resid 90 and name HN
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 2.9 0.6 0.6 volume=1.730 peak=1171 ppm1=8.889 ppm2=4.363

assign ( resid 24 and name HN
  or resid 40 and name HN
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.0 0.6 0.6 volume=1.389 peak=1172 ppm1=9.003 ppm2=4.303

assign ( resid 9 and name HN
  or resid 58 and name HN
  )
       ( resid 4 and name HA
  or resid 7 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 2.9 0.6 0.6 volume=1.954 peak=1173 ppm1=8.546 ppm2=4.570

assign ( resid 69 and name HN
  )
       ( resid 2 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.2 0.6 0.6 volume=0.921 peak=1174 ppm1=8.492 ppm2=4.522

assign ( resid 70 and name HN
  )
       ( resid 2 and name HA
  or resid 34 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 2.7 0.5 0.5 volume=2.707 peak=1175 ppm1=8.243 ppm2=4.521

assign ( resid 34 and name HN
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 70 and name HA
  or resid 84 and name HA
  ) 2.7 0.5 0.5 volume=2.530 peak=1176 ppm1=8.472 ppm2=4.489

assign ( resid 78 and name HN
  )
       ( resid 18 and name HA
  or resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 3.4 0.7 0.7 volume=0.733 peak=1177 ppm1=8.206 ppm2=4.408

assign ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  )
       ( resid 13 and name HA
  or resid 18 and name HA
  or resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 3.4 0.7 0.7 volume=0.757 peak=1178 ppm1=8.144 ppm2=4.406

assign ( resid 67 and name HN
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 3.4 0.7 0.7 volume=0.693 peak=1179 ppm1=8.489 ppm2=4.386

assign ( resid 68 and name HN
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  ) 3.3 0.7 0.7 volume=0.766 peak=1180 ppm1=8.163 ppm2=4.385

assign ( resid 18 and name HN
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.3 0.7 0.7 volume=0.863 peak=1181 ppm1=8.625 ppm2=4.370

assign ( resid 13 and name HN
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.3 0.7 0.7 volume=0.894 peak=1182 ppm1=8.547 ppm2=4.368

assign ( resid 14 and name HN
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 2.6 0.5 0.5 volume=3.379 peak=1183 ppm1=8.381 ppm2=4.373

assign ( resid 91 and name HN
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.3 0.7 0.7 volume=0.807 peak=1184 ppm1=8.245 ppm2=4.377

assign ( resid 9 and name HN
  or resid 58 and name HN
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.4 0.7 0.7 volume=0.756 peak=1185 ppm1=8.547 ppm2=4.313

assign ( resid 35 and name HN
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.3 0.7 0.7 volume=0.802 peak=1186 ppm1=8.383 ppm2=4.301

assign ( resid 3 and name HN
  or resid 10 and name HN
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.6 0.5 0.5 volume=3.251 peak=1187 ppm1=8.342 ppm2=4.309

assign ( resid 25 and name HN
  )
       ( resid 3 and name HA
  or resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.9 0.6 0.6 volume=1.826 peak=1188 ppm1=8.401 ppm2=4.294

assign ( resid 38 and name HN
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.0 0.6 0.6 volume=1.611 peak=1189 ppm1=8.488 ppm2=4.270

assign ( resid 92 and name HN
  or resid 97 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.4 0.7 0.7 volume=0.647 peak=1190 ppm1=8.248 ppm2=4.270

assign ( resid 17 and name HN
  or resid 92 and name HN
  or resid 97 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.4 0.7 0.7 volume=0.726 peak=1191 ppm1=8.231 ppm2=4.269

assign ( resid 7 and name HN
  or resid 26 and name HN
  or resid 105 and name HN
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.4 0.7 0.7 volume=0.640 peak=1192 ppm1=8.302 ppm2=4.259

assign ( resid 78 and name HN
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.3 0.7 0.7 volume=0.863 peak=1193 ppm1=8.214 ppm2=4.262

assign ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  )
       ( resid 5 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 79 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.4 0.7 0.7 volume=0.654 peak=1194 ppm1=8.557 ppm2=4.226

assign ( resid 81 and name HN
  )
       ( resid 19 and name HB
  or resid 81 and name HA
  or resid 102 and name HA
  ) 3.2 0.6 0.6 volume=1.093 peak=1195 ppm1=8.440 ppm2=4.180

assign ( resid 47 and name HN
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.3 0.7 0.7 volume=0.898 peak=1196 ppm1=8.813 ppm2=4.063

assign ( resid 35 and name HN
  or resid 48 and name HN
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.2 0.6 0.6 volume=1.023 peak=1197 ppm1=8.381 ppm2=4.063

assign ( resid 89 and name HN
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.1 0.6 0.6 volume=1.171 peak=1198 ppm1=8.774 ppm2=4.044

assign ( resid 24 and name HN
  )
       ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 87 and name HD2
  ) 3.0 0.6 0.6 volume=1.365 peak=1199 ppm1=9.010 ppm2=4.122

assign ( resid 76 and name HN
  )
       ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 94 and name HB3
  ) 3.2 0.6 0.6 volume=0.967 peak=1200 ppm1=9.433 ppm2=3.872

assign ( resid 43 and name HN
  )
       ( resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 2.9 0.6 0.6 volume=1.882 peak=1201 ppm1=8.135 ppm2=3.708

assign ( resid 34 and name HN
  or resid 67 and name HN
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 3.2 0.6 0.6 volume=0.981 peak=1202 ppm1=8.478 ppm2=3.465

assign ( resid 82 and name HN
  )
       ( resid 6 and name HB2
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 82 and name HA
  ) 3.3 0.7 0.7 volume=0.851 peak=1203 ppm1=9.252 ppm2=3.225

assign ( resid 76 and name HN
  )
       ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 66 and name HA1
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  ) 3.2 0.6 0.6 volume=0.952 peak=1204 ppm1=9.435 ppm2=3.169

assign ( resid 32 and name HN
  )
       ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.3 0.7 0.7 volume=0.898 peak=1205 ppm1=8.620 ppm2=3.119

assign ( resid 76 and name HN
  )
       ( resid 17 and name HB
  or resid 75 and name HB3
  or resid 75 and name HB2
  ) 3.3 0.7 0.7 volume=0.782 peak=1206 ppm1=9.433 ppm2=2.269

assign ( resid 47 and name HN
  )
       ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 25 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 2.8 0.6 0.6 volume=2.351 peak=1207 ppm1=8.812 ppm2=2.068

assign ( resid 11 and name HN
  or resid 89 and name HN
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  ) 3.1 0.6 0.6 volume=1.234 peak=1208 ppm1=8.767 ppm2=1.949

assign ( resid 69 and name HN
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 20 and name HA1
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 3.1 0.6 0.6 volume=1.281 peak=1209 ppm1=8.491 ppm2=2.952

assign ( resid 50 and name HN
  or resid 56 and name HN
  )
       ( resid 39 and name HD2
  or resid 39 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 3.3 0.7 0.7 volume=0.768 peak=1210 ppm1=7.855 ppm2=3.628

assign ( resid 44 and name HN
  )
       ( resid 15 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 2.9 0.6 0.6 volume=1.943 peak=1211 ppm1=7.603 ppm2=3.603

assign ( resid 69 and name HN
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 3.2 0.6 0.6 volume=0.968 peak=1212 ppm1=8.491 ppm2=2.444

assign ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  )
       ( resid 13 and name HB2
  or resid 47 and name HG3
  or resid 47 and name HG2
  ) 3.4 0.7 0.7 volume=0.679 peak=1213 ppm1=8.545 ppm2=2.320

assign ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 3.1 0.6 0.6 volume=1.329 peak=1214 ppm1=8.545 ppm2=1.858

assign ( resid 14 and name HN
  or resid 63 and name HN
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 3.0 0.6 0.6 volume=1.547 peak=1215 ppm1=8.381 ppm2=1.855

assign ( resid 9 and name HN
  or resid 58 and name HN
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.2 0.6 0.6 volume=0.960 peak=1216 ppm1=8.547 ppm2=1.765

assign ( resid 10 and name HN
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.4 0.7 0.7 volume=0.732 peak=1217 ppm1=8.342 ppm2=1.764

assign ( resid 14 and name HN
  or resid 63 and name HN
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 31 and name HG2
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 2.9 0.6 0.6 volume=1.781 peak=1218 ppm1=8.401 ppm2=1.737

assign ( resid 68 and name HN
  )
       ( resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 102 and name HG3
  ) 3.2 0.6 0.6 volume=1.082 peak=1219 ppm1=8.165 ppm2=2.169

assign ( resid 37 and name HN
  )
       ( resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 102 and name HG3
  ) 3.0 0.6 0.6 volume=1.611 peak=1220 ppm1=8.057 ppm2=2.170

assign ( resid 78 and name HN
  )
       ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.1 0.6 0.6 volume=1.256 peak=1221 ppm1=8.205 ppm2=2.079

assign ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  )
       ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.1 0.6 0.6 volume=1.308 peak=1222 ppm1=8.402 ppm2=1.994

assign ( resid 25 and name HN
  or resid 48 and name HN
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 2.7 0.5 0.5 volume=2.617 peak=1223 ppm1=8.401 ppm2=2.095

assign ( resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  )
       ( resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 102 and name HG3
  ) 3.0 0.6 0.6 volume=1.563 peak=1224 ppm1=8.489 ppm2=2.165

assign ( resid 71 and name HN
  or resid 90 and name HN
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.1 0.6 0.6 volume=1.134 peak=1225 ppm1=8.889 ppm2=1.576

assign ( resid 90 and name HN
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.2 0.6 0.6 volume=0.922 peak=1226 ppm1=8.888 ppm2=1.483

assign ( resid 59 and name HN
  or resid 71 and name HN
  )
       ( resid 22 and name HD1#
  or resid 55 and name HB#
  or resid 59 and name HG12
  ) 3.7 0.7 0.7 volume=0.810 peak=1227 ppm1=8.883 ppm2=1.346

assign ( resid 82 and name HN
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 31 and name HG3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.4 0.7 0.7 volume=0.693 peak=1228 ppm1=9.253 ppm2=1.604

assign ( resid 22 and name HN
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.3 0.7 0.7 volume=0.901 peak=1229 ppm1=9.292 ppm2=1.582

assign ( resid 19 and name HN
  or resid 43 and name HN
  )
       ( resid 19 and name HG2#
  or resid 40 and name HG3
  or resid 42 and name HG2
  ) 3.0 0.6 0.6 volume=1.839 peak=1230 ppm1=8.124 ppm2=1.165

assign ( resid 40 and name HN
  or resid 42 and name HN
  )
       ( resid 9 and name HG13
  or resid 39 and name HB3
  or resid 42 and name HG2
  ) 3.3 0.7 0.7 volume=0.776 peak=1231 ppm1=9.002 ppm2=1.127

assign ( resid 59 and name HN
  )
       ( resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  ) 3.2 0.6 0.6 volume=1.500 peak=1232 ppm1=8.886 ppm2=1.069

assign ( resid 71 and name HN
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.3 0.7 0.7 volume=1.689 peak=1233 ppm1=8.887 ppm2=1.027

assign ( resid 70 and name HN
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 70 and name HB#
  ) 3.3 0.7 0.7 volume=1.594 peak=1234 ppm1=8.241 ppm2=1.009

assign ( resid 18 and name HN
  or resid 32 and name HN
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  ) 3.6 0.7 0.7 volume=1.514 peak=1235 ppm1=8.622 ppm2=0.943

assign ( resid 90 and name HN
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.6 0.7 0.7 volume=1.368 peak=1236 ppm1=8.889 ppm2=0.909

assign ( resid 9 and name HN
  or resid 58 and name HN
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.9 0.8 0.8 volume=0.903 peak=1237 ppm1=8.545 ppm2=0.913

assign ( resid 24 and name HN
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.8 0.8 0.8 volume=1.147 peak=1238 ppm1=9.009 ppm2=0.904

assign ( resid 89 and name HN
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.1 0.8 0.8 volume=0.723 peak=1239 ppm1=8.771 ppm2=0.907

assign ( resid 67 and name HN
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.6 0.7 0.7 volume=1.490 peak=1240 ppm1=8.487 ppm2=0.905

assign ( resid 61 and name HN
  or resid 68 and name HN
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.5 0.7 0.7 volume=1.667 peak=1241 ppm1=8.166 ppm2=0.902

assign ( resid 60 and name HN
  or resid 90 and name HN
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.7 0.7 0.7 volume=1.247 peak=1242 ppm1=8.889 ppm2=0.883

assign ( resid 9 and name HN
  or resid 58 and name HN
  )
       ( resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD1#
  or resid 97 and name HD2#
  or resid 107 and name HG1#
  ) 3.8 0.8 0.8 volume=1.073 peak=1243 ppm1=8.545 ppm2=0.870

assign ( resid 10 and name HN
  )
       ( resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  ) 3.6 0.7 0.7 volume=1.497 peak=1244 ppm1=8.343 ppm2=0.872

assign ( resid 78 and name HN
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB2
  ) 3.0 0.6 0.6 volume=1.336 peak=1245 ppm1=8.205 ppm2=1.617

assign ( resid 25 and name HN
  or resid 63 and name HN
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 31 and name HG3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  ) 3.1 0.6 0.6 volume=1.234 peak=1246 ppm1=8.402 ppm2=1.605

assign ( resid 92 and name HN
  or resid 97 and name HN
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.2 0.6 0.6 volume=1.058 peak=1247 ppm1=8.209 ppm2=1.594

assign ( resid 21 and name HN
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.3 0.7 0.7 volume=0.771 peak=1248 ppm1=8.495 ppm2=1.577

assign ( resid 97 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.2 0.6 0.6 volume=0.949 peak=1249 ppm1=8.248 ppm2=1.585

assign ( resid 43 and name HN
  or resid 45 and name HN
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  ) 3.5 0.7 0.7 volume=0.632 peak=1250 ppm1=8.137 ppm2=1.568

assign ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  )
       ( resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 32 and name HG13
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  ) 3.4 0.7 0.7 volume=0.702 peak=1251 ppm1=8.546 ppm2=1.555

assign ( resid 43 and name HN
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  ) 3.1 0.6 0.6 volume=1.318 peak=1252 ppm1=8.136 ppm2=1.524

assign ( resid 21 and name HN
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.2 0.6 0.6 volume=1.076 peak=1253 ppm1=8.496 ppm2=1.510

assign ( resid 81 and name HN
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 2.8 0.6 0.6 volume=2.005 peak=1254 ppm1=8.441 ppm2=1.510

assign ( resid 25 and name HN
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.3 0.7 0.7 volume=0.819 peak=1255 ppm1=8.401 ppm2=1.492

assign ( resid 9 and name HN
  or resid 58 and name HN
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.3 0.7 0.7 volume=0.898 peak=1256 ppm1=8.545 ppm2=1.458

assign ( resid 9 and name HN
  or resid 58 and name HN
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 3.9 0.8 0.8 volume=0.859 peak=1257 ppm1=8.548 ppm2=0.829

assign ( resid 20 and name HN
  )
       ( resid 19 and name HG2#
  or resid 40 and name HG3
  or resid 42 and name HG2
  ) 3.5 0.7 0.7 volume=0.818 peak=1258 ppm1=7.988 ppm2=1.166

assign ( resid 23 and name HN
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.9 0.8 0.8 volume=0.621 peak=1259 ppm1=9.604 ppm2=1.033

assign ( resid 22 and name HN
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.1 0.8 0.8 volume=0.432 peak=1260 ppm1=9.290 ppm2=1.032

assign ( resid 22 and name HN
  )
       ( resid 22 and name HD1#
  or resid 55 and name HB#
  ) 4.6 0.9 0.9 volume=0.361 peak=1261 ppm1=9.288 ppm2=1.353

assign ( resid 23 and name HN
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.8 0.8 0.8 volume=0.341 peak=1262 ppm1=9.601 ppm2=1.508

assign ( resid 82 and name HN
  )
       ( resid 13 and name HG3
  or resid 29 and name HB2
  or resid 32 and name HG13
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  ) 3.9 0.8 0.8 volume=0.288 peak=1263 ppm1=9.253 ppm2=1.543

assign ( resid 22 and name HN
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.6 0.7 0.7 volume=0.460 peak=1264 ppm1=9.292 ppm2=1.509

assign ( resid 82 and name HN
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.6 0.7 0.7 volume=0.472 peak=1265 ppm1=9.253 ppm2=1.505

assign ( resid 23 and name HN
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.8 0.8 0.8 volume=0.331 peak=1266 ppm1=9.602 ppm2=1.753

assign ( resid 22 and name HN
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.8 0.8 0.8 volume=0.379 peak=1267 ppm1=9.292 ppm2=1.746

assign ( resid 82 and name HN
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 3.7 0.7 0.7 volume=0.418 peak=1268 ppm1=9.248 ppm2=1.852

assign ( resid 42 and name HN
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.5 0.7 0.7 volume=0.581 peak=1269 ppm1=9.002 ppm2=1.504

assign ( resid 42 and name HN
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.6 0.7 0.7 volume=0.502 peak=1270 ppm1=9.002 ppm2=1.473

assign ( resid 40 and name HN
  )
       ( resid 40 and name HB3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  ) 3.8 0.8 0.8 volume=0.347 peak=1271 ppm1=8.998 ppm2=1.387

assign ( resid 90 and name HN
  )
       ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.5 0.7 0.7 volume=0.537 peak=1272 ppm1=8.889 ppm2=1.416

assign ( resid 89 and name HN
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.6 0.7 0.7 volume=0.493 peak=1273 ppm1=8.769 ppm2=1.479

assign ( resid 89 and name HN
  )
       ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  ) 3.5 0.7 0.7 volume=0.543 peak=1274 ppm1=8.774 ppm2=1.400

assign ( resid 59 and name HN
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  ) 3.6 0.7 0.7 volume=0.588 peak=1275 ppm1=8.888 ppm2=1.229

assign ( resid 28 and name HN
  or resid 52 and name HN
  )
       ( resid 22 and name HD1#
  or resid 55 and name HB#
  ) 3.5 0.7 0.7 volume=1.778 peak=1276 ppm1=7.918 ppm2=1.353

assign ( resid 56 and name HN
  )
       ( resid 22 and name HD1#
  or resid 55 and name HB#
  or resid 59 and name HG12
  ) 3.6 0.7 0.7 volume=0.942 peak=1277 ppm1=7.853 ppm2=1.333

assign ( resid 29 and name HN
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.6 0.7 0.7 volume=0.988 peak=1278 ppm1=7.531 ppm2=1.030

assign ( resid 29 and name HN
  )
       ( resid 29 and name HG2
  or resid 65 and name HG2#
  or resid 70 and name HB#
  ) 3.8 0.8 0.8 volume=0.662 peak=1279 ppm1=7.531 ppm2=0.990

assign ( resid 33 and name HN
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  or resid 79 and name HD1#
  ) 3.9 0.8 0.8 volume=0.730 peak=1280 ppm1=7.658 ppm2=0.950

assign ( resid 68 and name HD21
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.2 0.8 0.8 volume=0.586 peak=1281 ppm1=7.748 ppm2=0.900

assign ( resid 71 and name HD#
  )
       ( resid 9 and name HG13
  or resid 39 and name HB3
  or resid 42 and name HG2
  ) 3.6 0.7 0.7 volume=1.002 peak=1282 ppm1=6.931 ppm2=1.129

assign ( resid 36 and name HE#
  )
       ( resid 29 and name HG2
  or resid 65 and name HG2#
  ) 4.2 0.8 0.8 volume=0.568 peak=1283 ppm1=6.903 ppm2=0.979

assign ( resid 4 and name HD2
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 72 and name HE#
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  ) 4.3 0.9 0.9 volume=0.431 peak=1284 ppm1=6.891 ppm2=0.958

assign ( resid 72 and name HD#
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.3 0.9 0.9 volume=0.993 peak=1285 ppm1=6.971 ppm2=0.912

assign ( resid 64 and name HN
  or resid 72 and name HE#
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.7 0.7 0.7 volume=1.739 peak=1286 ppm1=6.888 ppm2=0.913

assign ( resid 68 and name HD22
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.1 0.8 0.8 volume=0.650 peak=1287 ppm1=6.996 ppm2=0.906

assign ( resid 71 and name HE#
  or resid 74 and name HD1
  or resid 74 and name HH2
  )
       ( resid 9 and name HG13
  or resid 39 and name HB3
  or resid 42 and name HG2
  ) 3.5 0.7 0.7 volume=0.714 peak=1288 ppm1=7.275 ppm2=1.129

assign ( resid 6 and name HD#
  or resid 51 and name HE#
  or resid 74 and name HZ3
  or resid 101 and name HD#
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.5 0.9 0.9 volume=0.656 peak=1289 ppm1=7.232 ppm2=0.910

assign ( resid 6 and name HE#
  or resid 51 and name HD#
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 4.9 1.0 1.0 volume=0.479 peak=1290 ppm1=7.333 ppm2=0.833

assign ( resid 6 and name HD#
  or resid 51 and name HE#
  or resid 74 and name HZ3
  or resid 101 and name HD#
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 4.4 0.9 0.9 volume=0.741 peak=1291 ppm1=7.234 ppm2=0.836

assign ( resid 6 and name HD#
  or resid 51 and name HE#
  or resid 74 and name HZ3
  or resid 101 and name HD#
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 45 and name HG2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 4.7 0.9 0.9 volume=0.495 peak=1292 ppm1=7.233 ppm2=0.814

assign ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  )
       ( resid 62 and name HA
  ) 3.7 0.7 0.7 volume=0.429 peak=1293 ppm1=8.400 ppm2=4.674

assign ( resid 35 and name HN
  )
       ( resid 7 and name HA
  or resid 35 and name HA
  ) 3.5 0.7 0.7 volume=0.558 peak=1294 ppm1=8.376 ppm2=4.616

assign ( resid 7 and name HN
  or resid 98 and name HN
  )
       ( resid 7 and name HA
  or resid 35 and name HA
  ) 3.5 0.7 0.7 volume=0.618 peak=1295 ppm1=8.297 ppm2=4.600

assign ( resid 20 and name HN
  or resid 30 and name HN
  or resid 101 and name HN
  )
       ( resid 7 and name HA
  or resid 35 and name HA
  ) 3.6 0.7 0.7 volume=0.475 peak=1296 ppm1=7.996 ppm2=4.598

assign ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  )
       ( resid 4 and name HA
  or resid 7 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 35 and name HA
  ) 3.6 0.7 0.7 volume=0.461 peak=1297 ppm1=8.247 ppm2=4.584

assign ( resid 14 and name HE22
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 7 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.6 0.7 0.7 volume=0.611 peak=1298 ppm1=6.959 ppm2=4.567

assign ( resid 71 and name HD#
  )
       ( resid 2 and name HA
  or resid 34 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 100 and name HA
  ) 3.9 0.8 0.8 volume=0.624 peak=1299 ppm1=6.932 ppm2=4.514

assign ( resid 33 and name HN
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 84 and name HA
  ) 3.7 0.7 0.7 volume=0.422 peak=1300 ppm1=7.655 ppm2=4.493

assign ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 71 and name HZ
  or resid 101 and name HZ
  )
       ( resid 1 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 3.7 0.7 0.7 volume=0.483 peak=1301 ppm1=7.324 ppm2=4.459

assign ( resid 64 and name HN
  )
       ( resid 1 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 3.5 0.7 0.7 volume=0.537 peak=1302 ppm1=6.905 ppm2=4.459

assign ( resid 74 and name HD1
  or resid 74 and name HH2
  )
       ( resid 18 and name HA
  or resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 3.7 0.7 0.7 volume=0.426 peak=1303 ppm1=7.272 ppm2=4.407

assign ( resid 89 and name HN
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.6 0.7 0.7 volume=0.533 peak=1304 ppm1=8.771 ppm2=4.358

assign ( resid 11 and name HN
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.5 0.7 0.7 volume=0.542 peak=1305 ppm1=8.761 ppm2=4.361

assign ( resid 107 and name HN
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 92 and name HA
  or resid 106 and name HA
  ) 3.0 0.6 0.6 volume=1.625 peak=1306 ppm1=7.749 ppm2=4.348

assign ( resid 55 and name HN
  )
       ( resid 9 and name HA
  or resid 35 and name HB2
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 86 and name HA
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 106 and name HA
  ) 3.5 0.7 0.7 volume=0.618 peak=1307 ppm1=7.320 ppm2=4.337

assign ( resid 4 and name HE1
  or resid 85 and name HN
  or resid 88 and name HN
  or resid 107 and name HN
  )
       ( resid 3 and name HA
  or resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.3 0.7 0.7 volume=0.773 peak=1308 ppm1=7.783 ppm2=4.282

assign ( resid 57 and name HN
  )
       ( resid 3 and name HA
  or resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.2 0.6 0.6 volume=1.080 peak=1309 ppm1=7.653 ppm2=4.286

assign ( resid 18 and name HN
  or resid 32 and name HN
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.7 0.7 0.7 volume=0.434 peak=1310 ppm1=8.625 ppm2=4.268

assign ( resid 82 and name HN
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.6 0.7 0.7 volume=0.535 peak=1311 ppm1=9.254 ppm2=4.260

assign ( resid 81 and name HN
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  ) 3.6 0.7 0.7 volume=0.482 peak=1312 ppm1=8.438 ppm2=4.258

assign ( resid 61 and name HN
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.7 0.7 0.7 volume=0.451 peak=1313 ppm1=8.176 ppm2=4.262

assign ( resid 77 and name HN
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.3 0.7 0.7 volume=0.899 peak=1314 ppm1=8.056 ppm2=4.260

assign ( resid 80 and name HN
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  ) 3.2 0.6 0.6 volume=0.921 peak=1315 ppm1=7.717 ppm2=4.257

assign ( resid 79 and name HN
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  ) 3.1 0.6 0.6 volume=1.208 peak=1316 ppm1=7.626 ppm2=4.258

assign ( resid 29 and name HN
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  ) 3.7 0.7 0.7 volume=0.424 peak=1317 ppm1=7.532 ppm2=4.257

assign ( resid 20 and name HN
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  ) 3.4 0.7 0.7 volume=0.647 peak=1318 ppm1=7.984 ppm2=4.247

assign ( resid 28 and name HN
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  ) 2.9 0.6 0.6 volume=1.897 peak=1319 ppm1=7.917 ppm2=4.254

assign ( resid 32 and name HN
  )
       ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.6 0.7 0.7 volume=0.515 peak=1320 ppm1=8.623 ppm2=4.201

assign ( resid 20 and name HN
  )
       ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 81 and name HA
  or resid 102 and name HA
  ) 3.3 0.7 0.7 volume=0.784 peak=1321 ppm1=7.988 ppm2=4.183

assign ( resid 27 and name HN
  )
       ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 87 and name HD2
  ) 3.4 0.7 0.7 volume=0.681 peak=1322 ppm1=7.183 ppm2=4.121

assign ( resid 25 and name HN
  )
       ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 80 and name HA2
  or resid 87 and name HD2
  ) 3.5 0.7 0.7 volume=0.574 peak=1323 ppm1=8.398 ppm2=4.116

assign ( resid 81 and name HN
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 31 and name HD2
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 87 and name HD2
  ) 3.7 0.7 0.7 volume=0.439 peak=1324 ppm1=8.447 ppm2=4.090

assign ( resid 80 and name HN
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  ) 3.1 0.6 0.6 volume=1.301 peak=1325 ppm1=7.719 ppm2=4.080

assign ( resid 30 and name HN
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 2.8 0.6 0.6 volume=2.170 peak=1326 ppm1=8.015 ppm2=4.063

assign ( resid 50 and name HN
  or resid 56 and name HN
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.3 0.7 0.7 volume=0.801 peak=1327 ppm1=7.854 ppm2=4.063

assign ( resid 18 and name HE21
  or resid 68 and name HD21
  or resid 80 and name HN
  or resid 107 and name HN
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.5 0.7 0.7 volume=0.559 peak=1328 ppm1=7.739 ppm2=4.068

assign ( resid 29 and name HN
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.3 0.7 0.7 volume=0.802 peak=1329 ppm1=7.529 ppm2=4.065

assign ( resid 27 and name HN
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.6 0.7 0.7 volume=0.511 peak=1330 ppm1=7.183 ppm2=4.065

assign ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 71 and name HZ
  or resid 101 and name HZ
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.1 0.6 0.6 volume=1.593 peak=1331 ppm1=7.320 ppm2=4.059

assign ( resid 88 and name HN
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.4 0.7 0.7 volume=0.649 peak=1332 ppm1=7.800 ppm2=4.044

assign ( resid 68 and name HD21
  or resid 107 and name HN
  )
       ( resid 0 and name HA2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.4 0.7 0.7 volume=0.731 peak=1333 ppm1=7.752 ppm2=4.042

assign ( resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 100 and name HE1
  )
       ( resid 2 and name HB2
  or resid 31 and name HD3
  or resid 49 and name HA
  or resid 80 and name HA1
  or resid 93 and name HA2
  or resid 93 and name HA1
  ) 3.6 0.7 0.7 volume=0.492 peak=1334 ppm1=7.856 ppm2=3.944

assign ( resid 50 and name HN
  or resid 56 and name HN
  )
       ( resid 1 and name HB2
  or resid 1 and name HB3
  or resid 2 and name HB3
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 94 and name HB3
  ) 3.4 0.7 0.7 volume=0.677 peak=1335 ppm1=7.855 ppm2=3.891

assign ( resid 71 and name HD#
  )
       ( resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 3.7 0.7 0.7 volume=0.799 peak=1336 ppm1=6.933 ppm2=3.709

assign ( resid 43 and name HN
  )
       ( resid 15 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 3.5 0.7 0.7 volume=0.539 peak=1337 ppm1=8.136 ppm2=3.603

assign ( resid 72 and name HD#
  )
       ( resid 15 and name HD3
  or resid 43 and name HA
  ) 4.0 0.8 0.8 volume=0.561 peak=1338 ppm1=6.972 ppm2=3.599

assign ( resid 23 and name HN
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 3.6 0.7 0.7 volume=0.493 peak=1339 ppm1=9.604 ppm2=3.483

assign ( resid 25 and name HN
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 3.7 0.7 0.7 volume=0.432 peak=1340 ppm1=8.374 ppm2=3.478

assign ( resid 68 and name HN
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 3.7 0.7 0.7 volume=0.432 peak=1341 ppm1=8.163 ppm2=3.461

assign ( resid 75 and name HN
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 3.7 0.7 0.7 volume=0.429 peak=1342 ppm1=8.148 ppm2=3.457

assign ( resid 67 and name HN
  )
       ( resid 13 and name HE2
  or resid 30 and name HB3
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 76 and name HB2
  or resid 82 and name HA
  ) 3.5 0.7 0.7 volume=0.588 peak=1343 ppm1=8.485 ppm2=3.198

assign ( resid 33 and name HN
  )
       ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.2 0.6 0.6 volume=0.982 peak=1344 ppm1=7.656 ppm2=3.121

assign ( resid 27 and name HN
  )
       ( resid 20 and name HA1
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 2.9 0.6 0.6 volume=1.967 peak=1345 ppm1=7.182 ppm2=2.935

assign ( resid 49 and name HN
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.5 0.7 0.7 volume=0.591 peak=1346 ppm1=9.183 ppm2=2.871

assign ( resid 69 and name HN
  )
       ( resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  ) 3.5 0.7 0.7 volume=0.607 peak=1347 ppm1=8.492 ppm2=2.674

assign ( resid 85 and name HN
  )
       ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 3.3 0.7 0.7 volume=0.797 peak=1348 ppm1=7.784 ppm2=2.668

assign ( resid 78 and name HN
  )
       ( resid 7 and name HB2
  or resid 23 and name HB2
  or resid 58 and name HB2
  or resid 71 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 98 and name HB2
  ) 3.5 0.7 0.7 volume=0.623 peak=1349 ppm1=8.205 ppm2=2.641

assign ( resid 34 and name HN
  )
       ( resid 10 and name HG3
  or resid 34 and name HB3
  ) 3.6 0.7 0.7 volume=0.532 peak=1350 ppm1=8.471 ppm2=2.541

assign ( resid 27 and name HN
  )
       ( resid 27 and name HB3
  or resid 33 and name HB3
  or resid 57 and name HB3
  ) 2.9 0.6 0.6 volume=1.881 peak=1351 ppm1=7.181 ppm2=2.498

assign ( resid 9 and name HN
  or resid 58 and name HN
  )
       ( resid 14 and name HG2
  or resid 14 and name HG3
  or resid 27 and name HB3
  or resid 33 and name HB3
  or resid 57 and name HB3
  ) 3.6 0.7 0.7 volume=0.465 peak=1352 ppm1=8.556 ppm2=2.486

assign ( resid 14 and name HN
  or resid 63 and name HN
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 33 and name HB3
  or resid 57 and name HB3
  or resid 69 and name HB2
  ) 3.6 0.7 0.7 volume=0.493 peak=1353 ppm1=8.382 ppm2=2.463

assign ( resid 71 and name HE#
  or resid 74 and name HD1
  or resid 74 and name HH2
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 3.3 0.7 0.7 volume=1.016 peak=1354 ppm1=7.275 ppm2=2.441

assign ( resid 10 and name HN
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 3.6 0.7 0.7 volume=0.500 peak=1355 ppm1=8.341 ppm2=2.429

assign ( resid 14 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  )
       ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 3.6 0.7 0.7 volume=0.495 peak=1356 ppm1=8.383 ppm2=2.417

assign ( resid 47 and name HN
  )
       ( resid 13 and name HB2
  or resid 18 and name HG3
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  ) 3.5 0.7 0.7 volume=0.594 peak=1357 ppm1=8.813 ppm2=2.336

assign ( resid 14 and name HN
  or resid 48 and name HN
  )
       ( resid 13 and name HB2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  ) 3.6 0.7 0.7 volume=0.523 peak=1358 ppm1=8.385 ppm2=2.326

assign ( resid 81 and name HN
  )
       ( resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.5 0.7 0.7 volume=0.635 peak=1359 ppm1=8.442 ppm2=2.145

assign ( resid 79 and name HN
  )
       ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.6 0.7 0.7 volume=0.506 peak=1360 ppm1=7.628 ppm2=2.077

assign ( resid 41 and name HN
  )
       ( resid 12 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 56 and name HB2
  ) 3.5 0.7 0.7 volume=0.585 peak=1361 ppm1=7.651 ppm2=2.041

assign ( resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  )
       ( resid 12 and name HB2
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 40 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  ) 3.5 0.7 0.7 volume=0.600 peak=1362 ppm1=7.646 ppm2=2.021

assign ( resid 50 and name HN
  or resid 56 and name HN
  )
       ( resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 40 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.6 0.7 0.7 volume=0.513 peak=1363 ppm1=7.853 ppm2=2.010

assign ( resid 71 and name HD#
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 4.0 0.8 0.8 volume=0.516 peak=1364 ppm1=6.935 ppm2=1.984

assign ( resid 88 and name HN
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.2 0.6 0.6 volume=1.071 peak=1365 ppm1=7.798 ppm2=1.965

assign ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  ) 3.5 0.7 0.7 volume=0.628 peak=1366 ppm1=8.887 ppm2=1.946

assign ( resid 88 and name HN
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  ) 3.2 0.6 0.6 volume=0.985 peak=1367 ppm1=7.800 ppm2=1.948

assign ( resid 44 and name HN
  or resid 88 and name HE
  )
       ( resid 5 and name HB2
  or resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  ) 3.5 0.7 0.7 volume=0.605 peak=1368 ppm1=7.611 ppm2=1.944

assign ( resid 72 and name HD#
  )
       ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 4.0 0.8 0.8 volume=0.522 peak=1369 ppm1=6.975 ppm2=1.923

assign ( resid 88 and name HN
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  ) 3.4 0.7 0.7 volume=0.681 peak=1370 ppm1=7.801 ppm2=1.881

assign ( resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  )
       ( resid 3 and name HB3
  or resid 10 and name HB3
  or resid 13 and name HD3
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 104 and name HB2
  or resid 105 and name HB3
  ) 3.7 0.7 0.7 volume=0.537 peak=1371 ppm1=6.972 ppm2=1.791

assign ( resid 72 and name HD#
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 4.0 0.8 0.8 volume=0.530 peak=1372 ppm1=6.971 ppm2=1.778

assign ( resid 50 and name HN
  or resid 56 and name HN
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.5 0.7 0.7 volume=0.547 peak=1373 ppm1=7.850 ppm2=1.765

assign ( resid 81 and name HN
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.5 0.7 0.7 volume=0.603 peak=1374 ppm1=8.440 ppm2=1.753

assign ( resid 80 and name HN
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.6 0.7 0.7 volume=0.479 peak=1375 ppm1=7.720 ppm2=1.749

assign ( resid 79 and name HN
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 2.8 0.6 0.6 volume=2.164 peak=1376 ppm1=7.627 ppm2=1.752

assign ( resid 3 and name HN
  or resid 10 and name HN
  or resid 14 and name HN
  or resid 35 and name HN
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 31 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.6 0.7 0.7 volume=0.459 peak=1377 ppm1=8.367 ppm2=1.738

assign ( resid 38 and name HN
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.5 0.7 0.7 volume=0.611 peak=1378 ppm1=8.486 ppm2=1.675

assign ( resid 79 and name HN
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.3 0.7 0.7 volume=0.803 peak=1379 ppm1=7.627 ppm2=1.676

assign ( resid 72 and name HE#
  )
       ( resid 8 and name HG
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.7 0.7 0.7 volume=0.791 peak=1380 ppm1=6.888 ppm2=1.665

assign ( resid 79 and name HN
  )
       ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB2
  or resid 97 and name HG
  or resid 97 and name HB2
  ) 3.5 0.7 0.7 volume=0.565 peak=1381 ppm1=7.626 ppm2=1.623

assign ( resid 83 and name HN
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.7 0.7 0.7 volume=0.439 peak=1382 ppm1=7.195 ppm2=1.589

assign ( resid 61 and name HN
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.5 0.7 0.7 volume=0.585 peak=1383 ppm1=8.172 ppm2=1.570

assign ( resid 44 and name HN
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.4 0.7 0.7 volume=0.674 peak=1384 ppm1=7.604 ppm2=1.574

assign ( resid 29 and name HN
  or resid 54 and name HE22
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.2 0.6 0.6 volume=1.089 peak=1385 ppm1=7.530 ppm2=1.571

assign ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  )
       ( resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  ) 3.5 0.7 0.7 volume=0.554 peak=1386 ppm1=8.382 ppm2=1.556

assign ( resid 72 and name HE#
  )
       ( resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HB3
  or resid 97 and name HB3
  ) 3.5 0.7 0.7 volume=1.080 peak=1387 ppm1=6.889 ppm2=1.557

assign ( resid 4 and name HD2
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 72 and name HE#
  or resid 95 and name HD21
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.7 0.7 0.7 volume=0.463 peak=1388 ppm1=6.897 ppm2=1.504

assign ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.5 0.7 0.7 volume=0.596 peak=1389 ppm1=8.131 ppm2=1.460

assign ( resid 41 and name HN
  )
       ( resid 22 and name HD1#
  or resid 40 and name HB3
  or resid 87 and name HG3
  or resid 89 and name HG13
  ) 3.6 0.7 0.7 volume=0.556 peak=1390 ppm1=7.647 ppm2=1.379

assign ( resid 29 and name HN
  )
       ( resid 22 and name HD1#
  or resid 55 and name HB#
  ) 3.6 0.7 0.7 volume=1.553 peak=1391 ppm1=7.530 ppm2=1.354

assign ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  )
       ( resid 12 and name HG
  or resid 55 and name HB#
  or resid 59 and name HG12
  ) 3.8 0.8 0.8 volume=0.482 peak=1392 ppm1=8.898 ppm2=1.325

assign ( resid 9 and name HN
  or resid 58 and name HN
  )
       ( resid 9 and name HG13
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HG2
  or resid 42 and name HG2
  ) 3.8 0.8 0.8 volume=0.443 peak=1393 ppm1=8.547 ppm2=1.114

assign ( resid 20 and name HN
  or resid 30 and name HN
  or resid 101 and name HN
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.1 0.8 0.8 volume=0.433 peak=1394 ppm1=8.003 ppm2=1.020

assign ( resid 43 and name HN
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 70 and name HB#
  ) 4.0 0.8 0.8 volume=0.498 peak=1395 ppm1=8.133 ppm2=1.010

assign ( resid 81 and name HN
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.4 0.9 0.9 volume=0.425 peak=1396 ppm1=8.437 ppm2=0.915

assign ( resid 92 and name HN
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.4 0.9 0.9 volume=0.436 peak=1397 ppm1=8.208 ppm2=0.904

assign ( resid 41 and name HN
  )
       ( resid 5 and name HB2
  or resid 13 and name HG2
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  ) 3.9 0.8 0.8 volume=0.325 peak=1398 ppm1=7.648 ppm2=1.899

assign ( resid 78 and name HN
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.8 0.8 0.8 volume=0.373 peak=1399 ppm1=8.206 ppm2=1.753

assign ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  )
       ( resid 17 and name HB
  or resid 54 and name HB2
  or resid 75 and name HB3
  or resid 75 and name HB2
  ) 3.8 0.8 0.8 volume=0.337 peak=1400 ppm1=8.628 ppm2=2.255

assign ( resid 11 and name HN
  )
       ( resid 10 and name HG3
  or resid 34 and name HB3
  ) 3.8 0.8 0.8 volume=0.362 peak=1401 ppm1=8.762 ppm2=2.546

assign ( resid 71 and name HN
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 3.8 0.8 0.8 volume=0.347 peak=1402 ppm1=8.873 ppm2=2.843

assign ( resid 72 and name HN
  )
       ( resid 15 and name HA
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 3.7 0.7 0.7 volume=0.404 peak=1403 ppm1=9.334 ppm2=3.704

assign ( resid 22 and name HA
  )
       ( resid 5 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 79 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.8 0.8 0.8 volume=0.375 peak=1404 ppm1=6.023 ppm2=4.228

assign ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  )
       ( resid 22 and name HA
  ) 3.7 0.7 0.7 volume=0.408 peak=1405 ppm1=8.889 ppm2=6.030

assign ( resid 24 and name HN
  or resid 40 and name HN
  or resid 42 and name HN
  )
       ( resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 95 and name HD21
  ) 3.7 0.7 0.7 volume=0.495 peak=1406 ppm1=9.001 ppm2=6.931

assign ( resid 82 and name HN
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 83 and name HN
  ) 3.0 0.6 0.6 volume=1.398 peak=1407 ppm1=9.252 ppm2=7.195

assign ( resid 26 and name HN
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 83 and name HN
  ) 3.0 0.6 0.6 volume=1.578 peak=1408 ppm1=8.294 ppm2=7.180

assign ( resid 9 and name HN
  or resid 58 and name HN
  )
       ( resid 8 and name HN
  or resid 52 and name HN
  or resid 64 and name HD21
  ) 3.8 0.8 0.8 volume=0.335 peak=1409 ppm1=8.547 ppm2=7.947

assign ( resid 7 and name HN
  or resid 98 and name HN
  )
       ( resid 8 and name HN
  or resid 52 and name HN
  or resid 64 and name HD21
  ) 3.8 0.8 0.8 volume=0.379 peak=1410 ppm1=8.299 ppm2=7.949

assign ( resid 81 and name HN
  )
       ( resid 18 and name HE21
  or resid 68 and name HD21
  or resid 80 and name HN
  ) 3.1 0.6 0.6 volume=1.256 peak=1411 ppm1=8.440 ppm2=7.718

assign ( resid 72 and name HN
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  ) 3.8 0.8 0.8 volume=0.365 peak=1412 ppm1=9.341 ppm2=7.649

assign ( resid 40 and name HN
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  ) 3.3 0.7 0.7 volume=0.812 peak=1413 ppm1=9.002 ppm2=7.647

assign ( resid 32 and name HN
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  ) 3.2 0.6 0.6 volume=0.936 peak=1414 ppm1=8.618 ppm2=7.654

assign ( resid 34 and name HN
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  ) 3.2 0.6 0.6 volume=1.069 peak=1415 ppm1=8.472 ppm2=7.655

assign ( resid 60 and name HN
  )
       ( resid 6 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  ) 3.2 0.6 0.6 volume=1.017 peak=1416 ppm1=8.892 ppm2=8.173

assign ( resid 76 and name HN
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.0 0.6 0.6 volume=1.572 peak=1417 ppm1=9.433 ppm2=8.141

assign ( resid 76 and name HN
  )
       ( resid 37 and name HN
  or resid 77 and name HN
  ) 3.2 0.6 0.6 volume=0.922 peak=1418 ppm1=9.436 ppm2=8.056

assign ( resid 18 and name HN
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 102 and name HN
  ) 3.3 0.7 0.7 volume=0.763 peak=1419 ppm1=8.623 ppm2=8.224

assign ( resid 67 and name HN
  or resid 69 and name HN
  )
       ( resid 43 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 2.9 0.6 0.6 volume=1.928 peak=1420 ppm1=8.490 ppm2=8.162

assign ( resid 36 and name HN
  )
       ( resid 37 and name HN
  or resid 77 and name HN
  ) 3.3 0.7 0.7 volume=0.775 peak=1421 ppm1=8.724 ppm2=8.056

assign ( resid 22 and name HN
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.8 0.8 0.8 volume=0.347 peak=1422 ppm1=9.287 ppm2=8.492

assign ( resid 82 and name HN
  )
       ( resid 81 and name HN
  ) 3.0 0.6 0.6 volume=1.400 peak=1423 ppm1=9.252 ppm2=8.440

assign ( resid 9 and name HN
  or resid 58 and name HN
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.8 0.8 0.8 volume=0.371 peak=1424 ppm1=8.555 ppm2=8.885

assign ( resid 25 and name HN
  or resid 48 and name HN
  )
       ( resid 47 and name HN
  or resid 86 and name HN
  or resid 89 and name HN
  ) 3.6 0.7 0.7 volume=0.467 peak=1425 ppm1=8.388 ppm2=8.806

assign ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  )
       ( resid 22 and name HN
  ) 3.8 0.8 0.8 volume=0.335 peak=1426 ppm1=8.489 ppm2=9.294

assign ( resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  )
       ( resid 73 and name HN
  ) 3.9 0.8 0.8 volume=0.393 peak=1427 ppm1=6.974 ppm2=9.569

assign ( resid 4 and name HE1
  or resid 85 and name HN
  or resid 88 and name HN
  )
       ( resid 11 and name HN
  or resid 36 and name HN
  or resid 89 and name HN
  ) 3.7 0.7 0.7 volume=0.408 peak=1428 ppm1=7.799 ppm2=8.767

assign ( resid 37 and name HN
  )
       ( resid 36 and name HN
  ) 3.5 0.7 0.7 volume=0.626 peak=1429 ppm1=8.058 ppm2=8.730

assign ( resid 30 and name HN
  )
       ( resid 10 and name HN
  or resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.7 0.7 0.7 volume=0.409 peak=1430 ppm1=8.018 ppm2=8.378

assign ( resid 8 and name HN
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.7 0.7 0.7 volume=0.387 peak=1431 ppm1=7.946 ppm2=8.546

assign ( resid 3 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.8 0.8 0.8 volume=0.385 peak=1432 ppm1=4.275 ppm2=8.485

assign ( resid 15 and name HD2
  or resid 24 and name HA
  or resid 31 and name HD2
  or resid 80 and name HA2
  or resid 87 and name HD2
  )
       ( resid 18 and name HE21
  or resid 80 and name HN
  ) 3.7 0.7 0.7 volume=0.449 peak=1433 ppm1=4.098 ppm2=7.716

assign ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  )
       ( resid 29 and name HN
  or resid 54 and name HE22
  or resid 74 and name HE3
  or resid 74 and name HZ2
  ) 3.8 0.8 0.8 volume=0.341 peak=1434 ppm1=4.070 ppm2=7.530

assign ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 76 and name HB2
  )
       ( resid 6 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  ) 3.7 0.7 0.7 volume=0.436 peak=1435 ppm1=3.185 ppm2=8.170

assign ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 66 and name HA1
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  )
       ( resid 73 and name HN
  ) 3.7 0.7 0.7 volume=0.443 peak=1436 ppm1=3.174 ppm2=9.566

assign ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 75 and name HG3
  )
       ( resid 47 and name HN
  or resid 86 and name HN
  or resid 89 and name HN
  ) 3.7 0.7 0.7 volume=0.421 peak=1437 ppm1=2.415 ppm2=8.816

assign ( resid 13 and name HB2
  or resid 47 and name HG3
  or resid 47 and name HG2
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.7 0.7 0.7 volume=0.448 peak=1438 ppm1=2.322 ppm2=8.545

assign ( resid 13 and name HB2
  or resid 47 and name HG3
  or resid 47 and name HG2
  )
       ( resid 10 and name HN
  or resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.7 0.7 0.7 volume=0.388 peak=1439 ppm1=2.324 ppm2=8.381

assign ( resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.6 0.7 0.7 volume=0.464 peak=1440 ppm1=2.665 ppm2=8.489

assign ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 76 and name HB2
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  ) 3.5 0.7 0.7 volume=0.566 peak=1441 ppm1=3.180 ppm2=8.014

assign ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  ) 3.5 0.7 0.7 volume=0.565 peak=1442 ppm1=3.171 ppm2=8.014

assign ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 98 and name HB2
  )
       ( resid 37 and name HN
  or resid 77 and name HN
  ) 3.2 0.6 0.6 volume=0.976 peak=1443 ppm1=2.644 ppm2=8.056

assign ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 98 and name HB2
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 3.4 0.7 0.7 volume=0.648 peak=1444 ppm1=2.644 ppm2=8.203

assign ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  )
       ( resid 46 and name HN
  ) 3.7 0.7 0.7 volume=0.431 peak=1445 ppm1=2.731 ppm2=9.746

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 82 and name HN
  ) 3.7 0.7 0.7 volume=0.419 peak=1446 ppm1=1.871 ppm2=9.254

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 22 and name HN
  ) 3.5 0.7 0.7 volume=0.576 peak=1447 ppm1=1.578 ppm2=9.288

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 22 and name HN
  ) 3.7 0.7 0.7 volume=0.450 peak=1448 ppm1=1.510 ppm2=9.291

assign ( resid 55 and name HB#
  or resid 59 and name HG12
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.9 0.8 0.8 volume=0.441 peak=1449 ppm1=1.330 ppm2=8.890

assign ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.7 0.7 0.7 volume=0.433 peak=1450 ppm1=1.413 ppm2=8.887

assign ( resid 22 and name HD1#
  or resid 55 and name HB#
  or resid 59 and name HG12
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 4.0 0.8 0.8 volume=0.483 peak=1451 ppm1=1.347 ppm2=8.883

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.5 0.7 0.7 volume=0.564 peak=1452 ppm1=1.461 ppm2=8.545

assign ( resid 13 and name HG3
  or resid 21 and name HB2
  or resid 29 and name HB2
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.6 0.7 0.7 volume=0.489 peak=1453 ppm1=1.556 ppm2=8.551

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.5 0.7 0.7 volume=0.560 peak=1454 ppm1=1.582 ppm2=8.494

assign ( resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HB3
  or resid 97 and name HB3
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.6 0.7 0.7 volume=0.477 peak=1455 ppm1=1.565 ppm2=8.496

assign ( resid 67 and name HB
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.2 0.6 0.6 volume=1.033 peak=1456 ppm1=2.174 ppm2=8.488

assign ( resid 75 and name HG2
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.7 0.7 0.7 volume=0.405 peak=1457 ppm1=2.381 ppm2=8.145

assign ( resid 75 and name HG3
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.5 0.7 0.7 volume=0.610 peak=1458 ppm1=2.417 ppm2=8.138

assign ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HB3
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  )
       ( resid 33 and name HN
  or resid 41 and name HN
  or resid 44 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  ) 3.4 0.7 0.7 volume=0.679 peak=1459 ppm1=1.676 ppm2=7.627

assign ( resid 8 and name HG
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB3
  )
       ( resid 33 and name HN
  or resid 41 and name HN
  or resid 44 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  ) 3.7 0.7 0.7 volume=0.451 peak=1460 ppm1=1.660 ppm2=7.628

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  )
       ( resid 44 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  ) 3.4 0.7 0.7 volume=0.706 peak=1461 ppm1=1.574 ppm2=7.606

assign ( resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  )
       ( resid 71 and name HE#
  or resid 74 and name HD1
  or resid 74 and name HH2
  or resid 101 and name HZ
  ) 3.8 0.8 0.8 volume=0.460 peak=1462 ppm1=2.152 ppm2=7.278

assign ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  )
       ( resid 71 and name HE#
  or resid 74 and name HD1
  or resid 74 and name HH2
  ) 3.5 0.7 0.7 volume=0.685 peak=1463 ppm1=2.440 ppm2=7.276

assign ( resid 12 and name HG
  or resid 83 and name HG3
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 83 and name HN
  ) 3.6 0.7 0.7 volume=0.458 peak=1464 ppm1=1.274 ppm2=7.197

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  )
       ( resid 23 and name HN
  ) 4.0 0.8 0.8 volume=0.554 peak=1465 ppm1=1.035 ppm2=9.599

assign ( resid 10 and name HG3
  or resid 34 and name HB3
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 3.4 0.7 0.7 volume=0.701 peak=1466 ppm1=2.536 ppm2=4.487

assign ( resid 26 and name HB2
  or resid 33 and name HB2
  )
       ( resid 33 and name HA
  ) 2.9 0.6 0.6 volume=1.807 peak=1467 ppm1=3.263 ppm2=4.872

assign ( resid 15 and name HD3
  or resid 43 and name HA
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.1 0.6 0.6 volume=1.293 peak=1468 ppm1=3.588 ppm2=4.366

assign ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 30 and name HB3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.2 0.6 0.6 volume=0.985 peak=1469 ppm1=3.149 ppm2=4.268

assign ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.4 0.7 0.7 volume=0.752 peak=1470 ppm1=3.138 ppm2=4.264

assign ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  )
       ( resid 43 and name HG2#
  ) 4.0 0.8 0.8 volume=0.752 peak=1471 ppm1=1.716 ppm2=-0.124

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 43 and name HG2#
  ) 4.0 0.8 0.8 volume=0.836 peak=1472 ppm1=1.583 ppm2=-0.124

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 43 and name HG2#
  ) 3.7 0.7 0.7 volume=1.212 peak=1473 ppm1=1.523 ppm2=-0.123

assign ( resid 15 and name HD3
  or resid 43 and name HA
  )
       ( resid 43 and name HG2#
  ) 3.8 0.8 0.8 volume=1.069 peak=1474 ppm1=3.602 ppm2=-0.123

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 70 and name HB#
  )
       ( resid 43 and name HG2#
  ) 3.9 0.8 0.8 volume=1.678 peak=1475 ppm1=1.011 ppm2=-0.122

assign ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  )
       ( resid 4 and name HA
  or resid 7 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.5 0.7 0.7 volume=0.611 peak=1476 ppm1=1.698 ppm2=4.571

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 7 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.3 0.7 0.7 volume=0.805 peak=1477 ppm1=1.446 ppm2=4.569

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 2 and name HA
  or resid 34 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  ) 3.5 0.7 0.7 volume=0.613 peak=1478 ppm1=1.585 ppm2=4.511

assign ( resid 22 and name HD1#
  )
       ( resid 2 and name HA
  or resid 34 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  ) 3.6 0.7 0.7 volume=1.474 peak=1479 ppm1=1.356 ppm2=4.511

assign ( resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 3.0 0.6 0.6 volume=1.334 peak=1480 ppm1=1.741 ppm2=4.464

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB2
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 3.1 0.6 0.6 volume=1.222 peak=1481 ppm1=1.614 ppm2=4.463

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 70 and name HB#
  )
       ( resid 2 and name HA
  or resid 34 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 100 and name HA
  ) 3.1 0.6 0.6 volume=2.383 peak=1482 ppm1=1.011 ppm2=4.513

assign ( resid 26 and name HB3
  or resid 57 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.5 0.7 0.7 volume=0.610 peak=1483 ppm1=2.834 ppm2=4.060

assign ( resid 27 and name HB3
  or resid 57 and name HB3
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  ) 3.4 0.7 0.7 volume=0.648 peak=1484 ppm1=2.496 ppm2=4.252

assign ( resid 27 and name HB3
  or resid 57 and name HB3
  )
       ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 87 and name HD2
  ) 3.5 0.7 0.7 volume=0.591 peak=1485 ppm1=2.500 ppm2=4.120

assign ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.2 0.6 0.6 volume=1.080 peak=1486 ppm1=1.954 ppm2=4.046

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HG2
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.5 0.7 0.7 volume=0.626 peak=1487 ppm1=1.886 ppm2=4.042

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 29 and name HA
  or resid 35 and name HB3
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 2.7 0.5 0.5 volume=2.787 peak=1488 ppm1=1.850 ppm2=4.032

assign ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  )
       ( resid 15 and name HA
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 3.2 0.6 0.6 volume=0.966 peak=1489 ppm1=1.981 ppm2=3.700

assign ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 81 and name HB2
  or resid 87 and name HB3
  )
       ( resid 15 and name HD3
  or resid 43 and name HA
  ) 3.3 0.7 0.7 volume=0.835 peak=1490 ppm1=2.129 ppm2=3.595

assign ( resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  )
       ( resid 15 and name HD3
  or resid 43 and name HA
  ) 3.5 0.7 0.7 volume=0.693 peak=1491 ppm1=2.145 ppm2=3.587

assign ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 23 and name HB2
  or resid 71 and name HB3
  or resid 72 and name HB2
  or resid 98 and name HB2
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 3.4 0.7 0.7 volume=0.739 peak=1492 ppm1=2.620 ppm2=3.477

assign ( resid 7 and name HB3
  or resid 23 and name HB2
  or resid 40 and name HE2
  or resid 71 and name HB3
  or resid 72 and name HB2
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 3.3 0.7 0.7 volume=0.814 peak=1493 ppm1=2.602 ppm2=3.478

assign ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  )
       ( resid 58 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  ) 3.3 0.7 0.7 volume=0.864 peak=1494 ppm1=2.657 ppm2=3.350

assign ( resid 3 and name HB3
  or resid 10 and name HB3
  or resid 13 and name HD3
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 104 and name HB2
  or resid 105 and name HB3
  )
       ( resid 26 and name HB2
  or resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  ) 3.1 0.6 0.6 volume=1.301 peak=1495 ppm1=1.787 ppm2=3.300

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.4 0.7 0.7 volume=0.674 peak=1496 ppm1=1.464 ppm2=3.368

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.5 0.7 0.7 volume=0.558 peak=1497 ppm1=1.450 ppm2=3.366

assign ( resid 12 and name HD1#
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 81 and name HB2
  ) 4.1 0.8 0.8 volume=0.775 peak=1498 ppm1=0.618 ppm2=2.122

assign ( resid 59 and name HD1#
  )
       ( resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  ) 3.5 0.7 0.7 volume=2.462 peak=1499 ppm1=0.582 ppm2=1.067

assign ( resid 59 and name HD1#
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.7 0.7 0.7 volume=2.491 peak=1500 ppm1=0.580 ppm2=1.014

assign ( resid 12 and name HD1#
  )
       ( resid 12 and name HG
  or resid 59 and name HG12
  or resid 83 and name HG3
  ) 3.2 0.6 0.6 volume=2.737 peak=1501 ppm1=0.617 ppm2=1.302

assign ( resid 43 and name HG1#
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  ) 3.6 0.7 0.7 volume=1.422 peak=1502 ppm1=0.450 ppm2=1.525

assign ( resid 21 and name HD1#
  or resid 59 and name HD1#
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.6 0.7 0.7 volume=1.451 peak=1503 ppm1=0.590 ppm2=1.580

assign ( resid 21 and name HD1#
  or resid 59 and name HD1#
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.2 0.6 0.6 volume=2.809 peak=1504 ppm1=0.592 ppm2=1.513

assign ( resid 45 and name HG1#
  )
       ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.9 0.8 0.8 volume=0.861 peak=1505 ppm1=0.638 ppm2=2.070

assign ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HB2
  or resid 97 and name HG
  or resid 97 and name HB2
  )
       ( resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 2.8 0.6 0.6 volume=2.160 peak=1506 ppm1=1.624 ppm2=2.143

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 2.9 0.6 0.6 volume=2.135 peak=1507 ppm1=1.516 ppm2=2.145

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.1 0.6 0.6 volume=1.366 peak=1508 ppm1=1.573 ppm2=2.129

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB2
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.0 0.6 0.6 volume=1.424 peak=1509 ppm1=1.613 ppm2=2.088

assign ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.4 0.7 0.7 volume=0.741 peak=1510 ppm1=1.488 ppm2=2.091

assign ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  )
       ( resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 102 and name HG3
  ) 2.9 0.6 0.6 volume=2.483 peak=1511 ppm1=1.088 ppm2=2.167

assign ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  )
       ( resid 15 and name HG2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 87 and name HB3
  or resid 102 and name HG3
  ) 3.0 0.6 0.6 volume=1.844 peak=1512 ppm1=1.245 ppm2=2.173

assign ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  )
       ( resid 45 and name HG1#
  ) 3.4 0.7 0.7 volume=1.998 peak=1513 ppm1=2.419 ppm2=0.633

assign ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  ) 3.5 0.7 0.7 volume=1.368 peak=1514 ppm1=4.266 ppm2=0.945

assign ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  )
       ( resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  ) 3.6 0.7 0.7 volume=1.401 peak=1515 ppm1=4.259 ppm2=0.872

assign ( resid 9 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 3.8 0.8 0.8 volume=1.000 peak=1516 ppm1=4.321 ppm2=0.838

assign ( resid 3 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 3.8 0.8 0.8 volume=0.615 peak=1517 ppm1=4.283 ppm2=0.775

assign ( resid 37 and name HA
  or resid 65 and name HA
  or resid 80 and name HA1
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 3.1 0.6 0.6 volume=1.568 peak=1518 ppm1=3.999 ppm2=1.086

assign ( resid 37 and name HA
  or resid 65 and name HA
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 40 and name HD3
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.4 0.7 0.7 volume=1.273 peak=1519 ppm1=4.001 ppm2=1.043

assign ( resid 37 and name HA
  or resid 65 and name HA
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  ) 3.6 0.7 0.7 volume=1.103 peak=1520 ppm1=4.000 ppm2=0.968

assign ( resid 37 and name HA
  or resid 65 and name HA
  or resid 80 and name HA1
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  ) 3.3 0.7 0.7 volume=1.008 peak=1521 ppm1=3.997 ppm2=1.245

assign ( resid 3 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.1 0.6 0.6 volume=1.129 peak=1522 ppm1=4.274 ppm2=1.762

assign ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.3 0.7 0.7 volume=0.904 peak=1523 ppm1=4.264 ppm2=1.756

assign ( resid 3 and name HA
  or resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.3 0.7 0.7 volume=0.828 peak=1524 ppm1=4.286 ppm2=1.998

assign ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.2 0.6 0.6 volume=0.966 peak=1525 ppm1=4.294 ppm2=1.992

assign ( resid 3 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HG
  or resid 79 and name HB3
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.4 0.7 0.7 volume=0.693 peak=1526 ppm1=4.277 ppm2=1.703

assign ( resid 3 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.5 0.7 0.7 volume=0.574 peak=1527 ppm1=4.271 ppm2=1.674

assign ( resid 9 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 106 and name HA
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.4 0.7 0.7 volume=0.688 peak=1528 ppm1=4.328 ppm2=1.593

assign ( resid 3 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.5 0.7 0.7 volume=0.591 peak=1529 ppm1=4.277 ppm2=1.572

assign ( resid 29 and name HA
  or resid 35 and name HB3
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 2.9 0.6 0.6 volume=1.832 peak=1530 ppm1=4.040 ppm2=1.857

assign ( resid 26 and name HA
  or resid 29 and name HA
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  ) 3.4 0.7 0.7 volume=0.696 peak=1531 ppm1=4.043 ppm2=1.953

assign ( resid 37 and name HA
  or resid 65 and name HA
  )
       ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.4 0.7 0.7 volume=0.669 peak=1532 ppm1=4.002 ppm2=1.997

assign ( resid 3 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 3.4 0.7 0.7 volume=0.682 peak=1533 ppm1=4.271 ppm2=1.868

assign ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  ) 3.2 0.6 0.6 volume=2.156 peak=1534 ppm1=3.120 ppm2=0.948

assign ( resid 43 and name HA
  or resid 50 and name HB2
  )
       ( resid 43 and name HG1#
  ) 3.8 0.8 0.8 volume=1.045 peak=1535 ppm1=3.606 ppm2=0.451

assign ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.2 0.6 0.6 volume=1.023 peak=1536 ppm1=2.871 ppm2=1.502

assign ( resid 26 and name HB2
  or resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  )
       ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 3.4 0.7 0.7 volume=0.668 peak=1537 ppm1=3.299 ppm2=1.920

assign ( resid 26 and name HB2
  or resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 3.4 0.7 0.7 volume=0.719 peak=1538 ppm1=3.299 ppm2=1.864

assign ( resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 13 and name HD3
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 104 and name HB2
  or resid 105 and name HB2
  or resid 105 and name HB3
  ) 3.1 0.6 0.6 volume=1.109 peak=1539 ppm1=3.303 ppm2=1.786

assign ( resid 26 and name HB2
  or resid 33 and name HB2
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 33 and name HB3
  or resid 57 and name HB3
  or resid 69 and name HB2
  ) 2.8 0.6 0.6 volume=2.216 peak=1540 ppm1=3.267 ppm2=2.467

assign ( resid 6 and name HB2
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 82 and name HA
  )
       ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 3.2 0.6 0.6 volume=1.036 peak=1541 ppm1=3.220 ppm2=2.421

assign ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  ) 3.2 0.6 0.6 volume=0.948 peak=1542 ppm1=3.133 ppm2=2.731

assign ( resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB3
  ) 2.8 0.6 0.6 volume=2.324 peak=1543 ppm1=3.203 ppm2=2.724

assign ( resid 13 and name HE2
  or resid 30 and name HB3
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 76 and name HB2
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB3
  ) 2.8 0.6 0.6 volume=2.219 peak=1544 ppm1=3.191 ppm2=2.723

assign ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  )
       ( resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  ) 3.1 0.6 0.6 volume=1.325 peak=1545 ppm1=3.170 ppm2=2.672

assign ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 27 and name HB3
  or resid 33 and name HB3
  or resid 57 and name HB3
  ) 3.0 0.6 0.6 volume=1.586 peak=1546 ppm1=2.851 ppm2=2.488

assign ( resid 15 and name HD3
  or resid 43 and name HA
  )
       ( resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.4 0.7 0.7 volume=0.780 peak=1547 ppm1=3.591 ppm2=2.148

assign ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  )
       ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 23 and name HB2
  or resid 40 and name HE2
  or resid 71 and name HB3
  or resid 72 and name HB2
  or resid 98 and name HB2
  ) 3.4 0.7 0.7 volume=0.702 peak=1548 ppm1=3.476 ppm2=2.611

assign ( resid 31 and name HD3
  or resid 49 and name HA
  or resid 93 and name HA2
  or resid 93 and name HA1
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  ) 3.5 0.7 0.7 volume=0.562 peak=1549 ppm1=3.949 ppm2=2.756

assign ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  )
       ( resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  ) 3.5 0.7 0.7 volume=0.632 peak=1550 ppm1=3.869 ppm2=2.674

assign ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 17 and name HB
  or resid 54 and name HB2
  or resid 75 and name HB3
  or resid 75 and name HB2
  ) 3.4 0.7 0.7 volume=0.751 peak=1551 ppm1=4.265 ppm2=2.254

assign ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 100 and name HB3
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 2.4 0.5 0.5 volume=6.165 peak=1552 ppm1=2.867 ppm2=3.002

assign ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  )
       ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 3.4 0.7 0.7 volume=0.717 peak=1553 ppm1=2.744 ppm2=2.425

assign ( resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 87 and name HB3
  or resid 102 and name HG3
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  ) 3.0 0.6 0.6 volume=1.901 peak=1554 ppm1=2.175 ppm2=1.245

assign ( resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 87 and name HB3
  or resid 102 and name HG3
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 2.9 0.6 0.6 volume=2.200 peak=1555 ppm1=2.172 ppm2=1.086

assign ( resid 13 and name HB2
  or resid 47 and name HG3
  or resid 47 and name HG2
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 2.9 0.6 0.6 volume=1.855 peak=1556 ppm1=2.319 ppm2=1.858

assign ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.3 0.7 0.7 volume=0.832 peak=1557 ppm1=4.073 ppm2=4.367

assign ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.0 0.6 0.6 volume=1.368 peak=1558 ppm1=4.065 ppm2=4.304

assign ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  )
       ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 87 and name HD2
  ) 3.1 0.6 0.6 volume=1.207 peak=1559 ppm1=3.871 ppm2=4.122

assign ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 52 and name HA1
  or resid 78 and name HA
  or resid 94 and name HB2
  )
       ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 87 and name HD2
  ) 3.2 0.6 0.6 volume=1.095 peak=1560 ppm1=3.847 ppm2=4.121

assign ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  )
       ( resid 7 and name HA
  or resid 35 and name HA
  ) 3.5 0.7 0.7 volume=0.581 peak=1561 ppm1=4.067 ppm2=4.619

assign ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 64 and name HA
  ) 3.3 0.7 0.7 volume=0.799 peak=1562 ppm1=2.857 ppm2=5.047

assign ( resid 15 and name HG2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 87 and name HB3
  or resid 102 and name HG3
  )
       ( resid 2 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.5 0.7 0.7 volume=0.604 peak=1563 ppm1=2.170 ppm2=4.522

assign ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  )
       ( resid 5 and name HA
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.3 0.7 0.7 volume=0.823 peak=1564 ppm1=3.135 ppm2=4.215

assign ( resid 26 and name HB2
  or resid 33 and name HB2
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.2 0.6 0.6 volume=0.918 peak=1565 ppm1=3.270 ppm2=4.062

assign ( resid 20 and name HA1
  or resid 27 and name HB2
  )
       ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 87 and name HD2
  ) 3.4 0.7 0.7 volume=0.675 peak=1566 ppm1=2.924 ppm2=4.120

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 12 and name HA
  or resid 28 and name HA2
  or resid 87 and name HD3
  ) 3.4 0.7 0.7 volume=0.638 peak=1567 ppm1=1.754 ppm2=3.741

assign ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 78 and name HB3
  or resid 107 and name HB
  )
       ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 87 and name HD2
  ) 2.7 0.5 0.5 volume=2.962 peak=1568 ppm1=2.100 ppm2=4.118

assign ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 2.8 0.6 0.6 volume=2.456 peak=1569 ppm1=2.069 ppm2=4.064

assign ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  )
       ( resid 3 and name HA
  or resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.1 0.6 0.6 volume=2.052 peak=1570 ppm1=0.775 ppm2=4.281

assign ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 7 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.5 0.7 0.7 volume=1.789 peak=1571 ppm1=0.830 ppm2=4.569

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  )
       ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.3 0.7 0.7 volume=2.342 peak=1572 ppm1=0.949 ppm2=3.126

assign ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 3.0 0.6 0.6 volume=1.465 peak=1573 ppm1=1.986 ppm2=2.427

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 13 and name HB2
  or resid 47 and name HG3
  or resid 47 and name HG2
  ) 2.9 0.6 0.6 volume=1.687 peak=1574 ppm1=1.860 ppm2=2.321

assign ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  )
       ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG2
  ) 2.8 0.6 0.6 volume=2.159 peak=1575 ppm1=2.091 ppm2=2.374

assign ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  )
       ( resid 13 and name HB2
  or resid 18 and name HG3
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  ) 2.8 0.6 0.6 volume=2.425 peak=1576 ppm1=2.094 ppm2=2.339

assign ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  )
       ( resid 13 and name HB2
  or resid 18 and name HG3
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  ) 2.6 0.5 0.5 volume=3.545 peak=1577 ppm1=2.059 ppm2=2.341

assign ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  )
       ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 25 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 2.6 0.5 0.5 volume=3.252 peak=1578 ppm1=2.353 ppm2=2.068

assign ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 3.0 0.6 0.6 volume=1.554 peak=1579 ppm1=2.430 ppm2=1.979

assign ( resid 15 and name HG2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 87 and name HB3
  or resid 102 and name HG3
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 2.9 0.6 0.6 volume=1.744 peak=1580 ppm1=2.168 ppm2=2.443

assign ( resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 2.9 0.6 0.6 volume=1.981 peak=1581 ppm1=2.151 ppm2=2.445

assign ( resid 9 and name HG13
  or resid 39 and name HB3
  or resid 40 and name HG2
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 2.6 0.5 0.5 volume=3.389 peak=1582 ppm1=1.113 ppm2=1.467

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 2.8 0.6 0.6 volume=4.038 peak=1583 ppm1=1.035 ppm2=1.577

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 70 and name HB#
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 2.9 0.6 0.6 volume=3.326 peak=1584 ppm1=1.014 ppm2=1.582

assign ( resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  )
       ( resid 21 and name HD1#
  or resid 59 and name HD1#
  ) 3.4 0.7 0.7 volume=2.860 peak=1585 ppm1=1.071 ppm2=0.580

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 70 and name HB#
  )
       ( resid 21 and name HD1#
  or resid 59 and name HD1#
  ) 3.6 0.7 0.7 volume=2.492 peak=1586 ppm1=1.012 ppm2=0.578

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 21 and name HD1#
  or resid 59 and name HD1#
  ) 3.5 0.7 0.7 volume=1.655 peak=1587 ppm1=1.576 ppm2=0.586

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 59 and name HD1#
  ) 3.3 0.7 0.7 volume=2.369 peak=1588 ppm1=1.516 ppm2=0.590

assign ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  )
       ( resid 9 and name HG13
  or resid 39 and name HB3
  or resid 42 and name HG2
  ) 2.8 0.6 0.6 volume=2.200 peak=1589 ppm1=1.986 ppm2=1.128

assign ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  )
       ( resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  ) 3.2 0.6 0.6 volume=1.512 peak=1590 ppm1=1.950 ppm2=1.069

assign ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 40 and name HD3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.0 0.6 0.6 volume=2.482 peak=1591 ppm1=1.997 ppm2=1.041

assign ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  ) 3.1 0.6 0.6 volume=2.451 peak=1592 ppm1=1.995 ppm2=0.966

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  )
       ( resid 9 and name HG13
  or resid 39 and name HB3
  or resid 42 and name HG2
  ) 3.0 0.6 0.6 volume=1.465 peak=1593 ppm1=1.773 ppm2=1.125

assign ( resid 17 and name HB
  or resid 75 and name HB3
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  ) 2.8 0.6 0.6 volume=6.931 peak=1594 ppm1=2.256 ppm2=0.941

assign ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.3 0.7 0.7 volume=2.973 peak=1595 ppm1=0.776 ppm2=1.033

assign ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.2 0.6 0.6 volume=2.863 peak=1596 ppm1=1.940 ppm2=0.910

assign ( resid 12 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  )
       ( resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.3 0.7 0.7 volume=2.531 peak=1597 ppm1=2.049 ppm2=0.879

assign ( resid 26 and name HB2
  or resid 33 and name HB2
  )
       ( resid 23 and name HN
  ) 4.0 0.8 0.8 volume=0.271 peak=1598 ppm1=3.264 ppm2=9.607

assign ( resid 36 and name HB3
  or resid 58 and name HB3
  or resid 74 and name HB3
  or resid 85 and name HA1
  )
       ( resid 23 and name HN
  ) 3.9 0.8 0.8 volume=0.316 peak=1599 ppm1=3.344 ppm2=9.599

assign ( resid 23 and name HB3
  or resid 30 and name HB2
  )
       ( resid 23 and name HN
  ) 3.8 0.8 0.8 volume=0.343 peak=1600 ppm1=3.490 ppm2=9.606

assign ( resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  )
       ( resid 4 and name HE1
  or resid 85 and name HN
  or resid 88 and name HN
  or resid 107 and name HN
  ) 3.5 0.7 0.7 volume=0.579 peak=1601 ppm1=2.666 ppm2=7.783

assign ( resid 27 and name HB3
  or resid 33 and name HB3
  or resid 57 and name HB3
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.7 0.7 0.7 volume=0.437 peak=1602 ppm1=2.483 ppm2=8.556

assign ( resid 60 and name HB
  )
       ( resid 6 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 78 and name HN
  ) 3.7 0.7 0.7 volume=0.393 peak=1603 ppm1=2.122 ppm2=8.192

assign ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 81 and name HB2
  )
       ( resid 6 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  ) 3.6 0.7 0.7 volume=0.554 peak=1604 ppm1=2.118 ppm2=8.171

assign ( resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 3.4 0.7 0.7 volume=0.650 peak=1605 ppm1=2.082 ppm2=8.202

assign ( resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.7 0.7 0.7 volume=0.391 peak=1606 ppm1=2.161 ppm2=8.245

assign ( resid 17 and name HB
  or resid 54 and name HB2
  or resid 75 and name HB3
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 102 and name HN
  ) 3.6 0.7 0.7 volume=0.462 peak=1607 ppm1=2.254 ppm2=8.221

assign ( resid 8 and name HG
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB3
  )
       ( resid 72 and name HE#
  ) 4.0 0.8 0.8 volume=0.496 peak=1608 ppm1=1.661 ppm2=6.889

assign ( resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HB3
  or resid 97 and name HB3
  )
       ( resid 72 and name HE#
  ) 3.8 0.8 0.8 volume=0.672 peak=1609 ppm1=1.563 ppm2=6.889

assign ( resid 6 and name HE#
  or resid 51 and name HD#
  or resid 71 and name HZ
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 69 and name HB2
  ) 4.2 0.8 0.8 volume=0.301 peak=1610 ppm1=7.321 ppm2=2.452

assign ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 107 and name HA
  )
       ( resid 10 and name HA
  or resid 36 and name HA
  or resid 46 and name HA
  ) 3.6 0.7 0.7 volume=0.461 peak=1611 ppm1=4.068 ppm2=4.939

assign ( resid 5 and name HB2
  or resid 10 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  )
       ( resid 41 and name HA
  ) 3.5 0.7 0.7 volume=0.567 peak=1612 ppm1=1.933 ppm2=5.063

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 70 and name HB#
  )
       ( resid 21 and name HA
  ) 4.1 0.8 0.8 volume=0.418 peak=1613 ppm1=1.011 ppm2=5.240

assign ( resid 12 and name HD1#
  )
       ( resid 73 and name HA
  or resid 87 and name HA
  ) 4.4 0.9 0.9 volume=0.445 peak=1614 ppm1=0.616 ppm2=5.096

assign ( resid 5 and name HB2
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.8 0.8 0.8 volume=0.376 peak=1615 ppm1=1.901 ppm2=2.876

assign ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 89 and name HB
  or resid 102 and name HB3
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.5 0.7 0.7 volume=0.555 peak=1616 ppm1=1.922 ppm2=2.870

assign ( resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  )
       ( resid 13 and name HB2
  or resid 47 and name HG3
  or resid 47 and name HG2
  ) 3.6 0.7 0.7 volume=0.534 peak=1617 ppm1=1.560 ppm2=2.317

assign ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.2 0.6 0.6 volume=1.006 peak=1618 ppm1=1.495 ppm2=2.868

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  )
       ( resid 26 and name HB2
  or resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  ) 3.4 0.7 0.7 volume=0.724 peak=1619 ppm1=1.876 ppm2=3.298

assign ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  or resid 107 and name HG2#
  ) 4.1 0.8 0.8 volume=0.712 peak=1620 ppm1=2.353 ppm2=0.938

assign ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.1 0.8 0.8 volume=0.717 peak=1621 ppm1=2.420 ppm2=0.918

assign ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG2
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.8 0.8 0.8 volume=1.129 peak=1622 ppm1=2.379 ppm2=0.910

assign ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.2 0.8 0.8 volume=0.627 peak=1623 ppm1=2.353 ppm2=0.908

assign ( resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.2 0.8 0.8 volume=0.574 peak=1624 ppm1=2.675 ppm2=0.909

assign ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  )
       ( resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.1 0.8 0.8 volume=0.673 peak=1625 ppm1=2.664 ppm2=0.881

assign ( resid 9 and name HG13
  or resid 39 and name HB3
  or resid 42 and name HG2
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 13 and name HD3
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 104 and name HB2
  or resid 105 and name HB3
  ) 3.2 0.6 0.6 volume=1.038 peak=1626 ppm1=1.128 ppm2=1.791

assign ( resid 9 and name HG13
  or resid 39 and name HB3
  or resid 42 and name HG2
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 2.9 0.6 0.6 volume=1.635 peak=1627 ppm1=1.127 ppm2=1.762

assign ( resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  )
       ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB2
  or resid 97 and name HG
  or resid 97 and name HB2
  ) 2.8 0.6 0.6 volume=2.705 peak=1628 ppm1=2.145 ppm2=1.624

assign ( resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 2.8 0.6 0.6 volume=2.451 peak=1629 ppm1=2.146 ppm2=1.514

assign ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  )
       ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.0 0.6 0.6 volume=1.513 peak=1630 ppm1=1.993 ppm2=1.413

assign ( resid 12 and name HB2
  or resid 40 and name HB2
  or resid 56 and name HB2
  )
       ( resid 22 and name HD1#
  or resid 40 and name HB3
  or resid 87 and name HG3
  or resid 89 and name HG13
  ) 3.1 0.6 0.6 volume=1.531 peak=1631 ppm1=2.029 ppm2=1.379

assign ( resid 15 and name HG2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 87 and name HB3
  or resid 102 and name HG3
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 2.9 0.6 0.6 volume=5.305 peak=1632 ppm1=2.168 ppm2=0.912

assign ( resid 4 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 78 and name HD3
  or resid 100 and name HB2
  or resid 101 and name HB3
  )
       ( resid 10 and name HG3
  or resid 34 and name HB3
  ) 2.7 0.5 0.5 volume=2.771 peak=1633 ppm1=3.035 ppm2=2.548

assign ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  )
       ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB2
  or resid 97 and name HG
  or resid 97 and name HB2
  ) 2.7 0.5 0.5 volume=2.633 peak=1634 ppm1=2.960 ppm2=1.624

assign ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 2.9 0.6 0.6 volume=1.942 peak=1635 ppm1=2.960 ppm2=1.594

assign ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  )
       ( resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HB3
  or resid 97 and name HB3
  ) 2.9 0.6 0.6 volume=1.920 peak=1636 ppm1=2.961 ppm2=1.560

assign ( resid 79 and name HN
  )
       ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 94 and name HB3
  or resid 94 and name HB2
  ) 3.9 0.8 0.8 volume=0.320 peak=1637 ppm1=7.624 ppm2=3.871

assign ( resid 4 and name HD2
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 72 and name HE#
  )
       ( resid 44 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 91 and name HD21
  or resid 95 and name HD22
  ) 3.5 0.7 0.7 volume=0.739 peak=1638 ppm1=6.888 ppm2=7.602

assign ( resid 84 and name HN
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 83 and name HN
  ) 3.0 0.6 0.6 volume=1.343 peak=1639 ppm1=7.559 ppm2=7.197

assign ( resid 51 and name HD#
  or resid 71 and name HZ
  )
       ( resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 95 and name HD21
  ) 3.3 0.7 0.7 volume=1.458 peak=1640 ppm1=7.327 ppm2=6.930

assign ( resid 28 and name HN
  )
       ( resid 29 and name HN
  or resid 54 and name HE22
  or resid 74 and name HE3
  or resid 74 and name HZ2
  ) 3.4 0.7 0.7 volume=0.665 peak=1641 ppm1=7.919 ppm2=7.528

assign ( resid 24 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG2
  )
       ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 87 and name HD2
  ) 3.6 0.7 0.7 volume=0.471 peak=1642 ppm1=2.390 ppm2=4.122

assign ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG2
  )
       ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 87 and name HD2
  ) 3.5 0.7 0.7 volume=0.590 peak=1643 ppm1=2.378 ppm2=4.119

assign ( resid 13 and name HB2
  or resid 18 and name HG3
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  )
       ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 87 and name HD2
  ) 3.7 0.7 0.7 volume=0.438 peak=1644 ppm1=2.341 ppm2=4.120

assign ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  )
       ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 87 and name HD2
  ) 3.6 0.7 0.7 volume=0.474 peak=1645 ppm1=1.995 ppm2=4.123

assign ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HG
  or resid 79 and name HB3
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  )
       ( resid 29 and name HA
  or resid 35 and name HB3
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 65 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.4 0.7 0.7 volume=0.640 peak=1646 ppm1=1.708 ppm2=4.031

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 94 and name HB3
  ) 3.6 0.7 0.7 volume=0.519 peak=1647 ppm1=1.755 ppm2=3.874

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 15 and name HA
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 3.6 0.7 0.7 volume=0.498 peak=1648 ppm1=1.865 ppm2=3.701

assign ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB2
  or resid 97 and name HG
  or resid 97 and name HB2
  )
       ( resid 15 and name HD3
  or resid 43 and name HA
  ) 3.7 0.7 0.7 volume=0.415 peak=1649 ppm1=1.619 ppm2=3.584

assign ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 83 and name HB3
  or resid 92 and name HB2
  or resid 97 and name HB2
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.7 0.7 0.7 volume=0.389 peak=1650 ppm1=1.629 ppm2=3.363

assign ( resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.5 0.7 0.7 volume=0.560 peak=1651 ppm1=1.567 ppm2=3.363

assign ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 59 and name HB
  or resid 83 and name HB2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.7 0.7 0.7 volume=0.423 peak=1652 ppm1=1.965 ppm2=3.367

assign ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.7 0.7 0.7 volume=0.428 peak=1653 ppm1=1.956 ppm2=3.366

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 26 and name HA
  or resid 29 and name HA
  or resid 35 and name HB3
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.4 0.7 0.7 volume=0.664 peak=1654 ppm1=1.499 ppm2=4.036

assign ( resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 26 and name HA
  or resid 29 and name HA
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.4 0.7 0.7 volume=0.753 peak=1655 ppm1=1.479 ppm2=4.038

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 26 and name HA
  or resid 29 and name HA
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.4 0.7 0.7 volume=0.660 peak=1656 ppm1=1.464 ppm2=4.038

assign ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.5 0.7 0.7 volume=0.588 peak=1657 ppm1=1.409 ppm2=4.056

assign ( resid 40 and name HB3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.6 0.7 0.7 volume=0.455 peak=1658 ppm1=1.394 ppm2=4.050

assign ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 83 and name HB3
  or resid 92 and name HB2
  or resid 97 and name HB2
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  ) 3.6 0.7 0.7 volume=0.475 peak=1659 ppm1=1.629 ppm2=4.087

assign ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HB2
  or resid 97 and name HG
  or resid 97 and name HB2
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.6 0.7 0.7 volume=0.493 peak=1660 ppm1=1.623 ppm2=4.067

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.4 0.7 0.7 volume=0.750 peak=1661 ppm1=1.583 ppm2=4.069

assign ( resid 8 and name HB2
  or resid 31 and name HG2
  or resid 63 and name HG
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 104 and name HB3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 31 and name HD2
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 87 and name HD2
  ) 3.7 0.7 0.7 volume=0.405 peak=1662 ppm1=1.723 ppm2=4.090

assign ( resid 87 and name HB2
  or resid 102 and name HG2
  or resid 102 and name HG3
  )
       ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.4 0.7 0.7 volume=0.719 peak=1663 ppm1=2.204 ppm2=4.213

assign ( resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  )
       ( resid 19 and name HB
  or resid 81 and name HA
  or resid 102 and name HA
  ) 3.2 0.6 0.6 volume=1.057 peak=1664 ppm1=2.148 ppm2=4.181

assign ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HB3
  or resid 92 and name HB2
  or resid 97 and name HG
  or resid 97 and name HB2
  )
       ( resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 3.4 0.7 0.7 volume=0.729 peak=1665 ppm1=1.625 ppm2=4.409

assign ( resid 29 and name HE3
  or resid 64 and name HB3
  or resid 95 and name HB3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.6 0.7 0.7 volume=0.472 peak=1666 ppm1=2.790 ppm2=4.061

assign ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 3.6 0.7 0.7 volume=0.520 peak=1667 ppm1=2.871 ppm2=3.478

assign ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 3.0 0.6 0.6 volume=1.336 peak=1668 ppm1=2.876 ppm2=4.465

assign ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 3.0 0.6 0.6 volume=1.376 peak=1669 ppm1=2.867 ppm2=4.464

assign ( resid 29 and name HG3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.6 0.7 0.7 volume=0.534 peak=1670 ppm1=0.400 ppm2=4.065

assign ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.6 0.7 0.7 volume=0.664 peak=1671 ppm1=1.088 ppm2=4.057

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.7 0.7 0.7 volume=0.811 peak=1672 ppm1=1.038 ppm2=4.068

assign ( resid 29 and name HG2
  or resid 65 and name HG2#
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.8 0.8 0.8 volume=0.562 peak=1673 ppm1=0.985 ppm2=4.062

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 94 and name HB3
  ) 3.5 0.7 0.7 volume=0.601 peak=1674 ppm1=1.514 ppm2=3.874

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 16 and name HA1
  or resid 78 and name HA
  or resid 94 and name HB2
  ) 3.4 0.7 0.7 volume=0.682 peak=1675 ppm1=1.474 ppm2=3.837

assign ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.3 0.9 0.9 volume=0.501 peak=1676 ppm1=3.468 ppm2=0.905

assign ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 3.8 0.8 0.8 volume=0.485 peak=1677 ppm1=3.461 ppm2=1.084

assign ( resid 5 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 79 and name HA
  or resid 99 and name HA
  )
       ( resid 45 and name HG1#
  ) 4.4 0.9 0.9 volume=0.437 peak=1678 ppm1=4.234 ppm2=0.632

assign ( resid 1 and name HB3
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 94 and name HB3
  )
       ( resid 45 and name HG1#
  ) 4.5 0.9 0.9 volume=0.396 peak=1679 ppm1=3.892 ppm2=0.633

assign ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.0 0.8 0.8 volume=0.520 peak=1680 ppm1=4.063 ppm2=1.030

assign ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  )
       ( resid 29 and name HG2
  or resid 65 and name HG2#
  ) 3.9 0.8 0.8 volume=0.480 peak=1681 ppm1=4.062 ppm2=0.985

assign ( resid 19 and name HB
  or resid 81 and name HA
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.6 0.7 0.7 volume=0.479 peak=1682 ppm1=4.178 ppm2=1.515

assign ( resid 29 and name HA
  or resid 53 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.6 0.7 0.7 volume=0.485 peak=1683 ppm1=4.032 ppm2=1.484

assign ( resid 5 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 99 and name HA
  )
       ( resid 22 and name HD1#
  or resid 55 and name HB#
  or resid 59 and name HG12
  ) 3.8 0.8 0.8 volume=0.668 peak=1684 ppm1=4.237 ppm2=1.333

assign ( resid 3 and name HA
  or resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 77 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.7 0.7 0.7 volume=0.459 peak=1685 ppm1=4.284 ppm2=2.132

assign ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.7 0.7 0.7 volume=0.416 peak=1686 ppm1=4.298 ppm2=2.094

assign ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 16 and name HA1
  or resid 74 and name HA
  or resid 78 and name HA
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  ) 4.2 0.8 0.8 volume=0.514 peak=1687 ppm1=3.816 ppm2=0.945

assign ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG2#
  ) 4.3 0.9 0.9 volume=0.513 peak=1688 ppm1=3.867 ppm2=0.925

assign ( resid 13 and name HB2
  )
       ( resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 32 and name HG13
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  ) 3.5 0.7 0.7 volume=0.628 peak=1689 ppm1=2.314 ppm2=1.554

assign ( resid 10 and name HB3
  or resid 13 and name HD3
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 104 and name HB2
  or resid 105 and name HB3
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 3.5 0.7 0.7 volume=0.540 peak=1690 ppm1=1.799 ppm2=2.436

assign ( resid 10 and name HB3
  or resid 13 and name HD3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 104 and name HB2
  or resid 105 and name HB3
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 3.6 0.7 0.7 volume=0.533 peak=1691 ppm1=1.811 ppm2=2.428

assign ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  ) 3.5 0.7 0.7 volume=0.562 peak=1692 ppm1=2.423 ppm2=2.743

assign ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 75 and name HG3
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB3
  ) 3.5 0.7 0.7 volume=0.587 peak=1693 ppm1=2.414 ppm2=2.727

assign ( resid 10 and name HG3
  or resid 34 and name HB3
  )
       ( resid 4 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 2.7 0.5 0.5 volume=3.004 peak=1694 ppm1=2.534 ppm2=3.033

assign ( resid 27 and name HB3
  or resid 57 and name HB3
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 3.0 0.6 0.6 volume=1.408 peak=1695 ppm1=2.499 ppm2=2.851

assign ( resid 14 and name HG2
  or resid 14 and name HG3
  or resid 27 and name HB3
  or resid 33 and name HB3
  or resid 57 and name HB3
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 3.0 0.6 0.6 volume=1.626 peak=1696 ppm1=2.480 ppm2=2.849

assign ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 3.6 0.7 0.7 volume=0.490 peak=1697 ppm1=1.987 ppm2=2.841

assign ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 89 and name HB
  or resid 102 and name HB3
  )
       ( resid 26 and name HB2
  or resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  ) 3.5 0.7 0.7 volume=0.545 peak=1698 ppm1=1.924 ppm2=3.302

assign ( resid 42 and name HG3
  or resid 60 and name HD1#
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.8 0.8 0.8 volume=0.567 peak=1699 ppm1=0.781 ppm2=2.870

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  ) 3.6 0.7 0.7 volume=0.481 peak=1700 ppm1=1.516 ppm2=2.673

assign ( resid 9 and name HG13
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HG2
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 3.7 0.7 0.7 volume=0.505 peak=1701 ppm1=1.109 ppm2=2.438

assign ( resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 3.7 0.7 0.7 volume=0.552 peak=1702 ppm1=1.086 ppm2=2.439

assign ( resid 45 and name HG2#
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  ) 4.1 0.8 0.8 volume=0.676 peak=1703 ppm1=0.792 ppm2=1.947

assign ( resid 21 and name HD2#
  )
       ( resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 40 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 87 and name HG2
  ) 4.3 0.9 0.9 volume=0.478 peak=1704 ppm1=0.720 ppm2=2.015

assign ( resid 90 and name HD1#
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 4.4 0.9 0.9 volume=0.461 peak=1705 ppm1=0.738 ppm2=1.980

assign ( resid 90 and name HD1#
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  ) 4.2 0.8 0.8 volume=0.565 peak=1706 ppm1=0.738 ppm2=1.952

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.7 0.7 0.7 volume=0.903 peak=1707 ppm1=1.755 ppm2=1.038

assign ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HG
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.7 0.7 0.7 volume=0.851 peak=1708 ppm1=1.715 ppm2=1.017

assign ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 45 and name HG2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  )
       ( resid 9 and name HG13
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HG2
  or resid 42 and name HG2
  ) 3.4 0.7 0.7 volume=2.284 peak=1709 ppm1=0.818 ppm2=1.112

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 70 and name HB#
  )
       ( resid 43 and name HG1#
  ) 4.2 0.8 0.8 volume=1.045 peak=1710 ppm1=1.012 ppm2=0.450

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  )
       ( resid 29 and name HG3
  ) 3.6 0.7 0.7 volume=0.955 peak=1711 ppm1=1.023 ppm2=0.393

assign ( resid 29 and name HG2
  or resid 65 and name HG2#
  )
       ( resid 29 and name HG3
  ) 3.2 0.6 0.6 volume=1.517 peak=1712 ppm1=0.985 ppm2=0.394

assign ( resid 12 and name HA
  or resid 28 and name HA2
  )
       ( resid 28 and name HA1
  or resid 75 and name HA
  or resid 94 and name HA
  ) 2.9 0.6 0.6 volume=1.634 peak=1713 ppm1=3.741 ppm2=4.422

assign ( resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  ) 3.4 0.7 0.7 volume=0.802 peak=1714 ppm1=2.141 ppm2=4.077

assign ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  )
       ( resid 87 and name HA
  ) 3.5 0.7 0.7 volume=0.564 peak=1715 ppm1=3.129 ppm2=5.091

assign ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 4.0 0.8 0.8 volume=0.798 peak=1716 ppm1=0.832 ppm2=8.548

assign ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 45 and name HG2#
  or resid 97 and name HD2#
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 4.3 0.9 0.9 volume=0.491 peak=1717 ppm1=0.817 ppm2=8.536

assign ( resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.9 0.8 0.8 volume=0.950 peak=1718 ppm1=0.874 ppm2=8.546

assign ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.6 0.7 0.7 volume=0.523 peak=1719 ppm1=1.950 ppm2=8.886

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 31 and name HG3
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.5 0.7 0.7 volume=0.619 peak=1720 ppm1=1.596 ppm2=8.248

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.5 0.7 0.7 volume=0.571 peak=1721 ppm1=1.577 ppm2=8.241

assign ( resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.6 0.7 0.7 volume=0.515 peak=1722 ppm1=1.568 ppm2=8.141

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 22 and name HN
  ) 3.8 0.8 0.8 volume=0.342 peak=1723 ppm1=1.751 ppm2=9.287

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 23 and name HN
  ) 3.9 0.8 0.8 volume=0.301 peak=1724 ppm1=1.508 ppm2=9.599

assign ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  or resid 42 and name HN
  ) 3.7 0.7 0.7 volume=0.430 peak=1725 ppm1=2.856 ppm2=9.009

assign ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.8 0.8 0.8 volume=0.333 peak=1726 ppm1=2.858 ppm2=8.878

assign ( resid 26 and name HB3
  or resid 57 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.8 0.8 0.8 volume=0.332 peak=1727 ppm1=2.838 ppm2=8.883

assign ( resid 19 and name HB
  or resid 81 and name HA
  or resid 102 and name HA
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.9 0.8 0.8 volume=0.285 peak=1728 ppm1=4.186 ppm2=8.123

assign ( resid 19 and name HB
  or resid 81 and name HA
  or resid 102 and name HA
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 101 and name HN
  ) 3.9 0.8 0.8 volume=0.309 peak=1729 ppm1=4.186 ppm2=7.987

assign ( resid 1 and name HB2
  or resid 1 and name HB3
  or resid 2 and name HB3
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 94 and name HB3
  )
       ( resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 100 and name HE1
  ) 3.9 0.8 0.8 volume=0.302 peak=1730 ppm1=3.890 ppm2=7.856

assign ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  )
       ( resid 74 and name HE3
  ) 3.7 0.7 0.7 volume=0.405 peak=1731 ppm1=3.464 ppm2=7.504

assign ( resid 10 and name HN
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.7 0.7 0.7 volume=0.409 peak=1732 ppm1=8.336 ppm2=8.554

assign ( resid 9 and name HN
  or resid 58 and name HN
  )
       ( resid 3 and name HN
  or resid 10 and name HN
  or resid 105 and name HN
  ) 3.7 0.7 0.7 volume=0.424 peak=1733 ppm1=8.555 ppm2=8.343

assign ( resid 82 and name HN
  )
       ( resid 18 and name HE21
  or resid 80 and name HN
  ) 4.0 0.8 0.8 volume=0.262 peak=1734 ppm1=9.254 ppm2=7.713

assign ( resid 35 and name HN
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  ) 3.6 0.7 0.7 volume=0.523 peak=1735 ppm1=8.375 ppm2=8.012

assign ( resid 71 and name HN
  or resid 90 and name HN
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.7 0.7 0.7 volume=0.392 peak=1736 ppm1=8.888 ppm2=8.240

assign ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  )
       ( resid 71 and name HE#
  or resid 74 and name HD1
  or resid 74 and name HH2
  or resid 101 and name HZ
  ) 4.0 0.8 0.8 volume=0.298 peak=1737 ppm1=8.492 ppm2=7.279

assign ( resid 81 and name HN
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  ) 3.9 0.8 0.8 volume=0.287 peak=1738 ppm1=8.442 ppm2=7.200

assign ( resid 72 and name HN
  )
       ( resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 95 and name HD21
  ) 3.7 0.7 0.7 volume=0.524 peak=1739 ppm1=9.337 ppm2=6.930

assign ( resid 38 and name HN
  )
       ( resid 39 and name HD2
  or resid 39 and name HD3
  or resid 50 and name HB2
  ) 3.8 0.8 0.8 volume=0.369 peak=1740 ppm1=8.484 ppm2=3.638

assign ( resid 42 and name HN
  )
       ( resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 4.0 0.8 0.8 volume=0.271 peak=1741 ppm1=9.000 ppm2=3.711

assign ( resid 25 and name HN
  or resid 48 and name HN
  )
       ( resid 13 and name HE2
  or resid 30 and name HB3
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 76 and name HB2
  ) 3.9 0.8 0.8 volume=0.310 peak=1742 ppm1=8.402 ppm2=3.197

assign ( resid 35 and name HN
  )
       ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 76 and name HB2
  ) 3.8 0.8 0.8 volume=0.369 peak=1743 ppm1=8.383 ppm2=3.184

assign ( resid 34 and name HN
  )
       ( resid 4 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 78 and name HD3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.7 0.7 0.7 volume=0.407 peak=1744 ppm1=8.474 ppm2=3.035

assign ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  )
       ( resid 13 and name HB2
  or resid 18 and name HG3
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  ) 3.6 0.7 0.7 volume=0.458 peak=1745 ppm1=4.061 ppm2=2.333

assign ( resid 19 and name HB
  or resid 81 and name HA
  )
       ( resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.7 0.7 0.7 volume=0.457 peak=1746 ppm1=4.182 ppm2=2.148

assign ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  )
       ( resid 23 and name HN
  ) 3.7 0.7 0.7 volume=0.400 peak=1747 ppm1=2.657 ppm2=9.598

assign ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 23 and name HB2
  or resid 71 and name HB3
  or resid 72 and name HB2
  or resid 98 and name HB2
  )
       ( resid 23 and name HN
  ) 3.8 0.8 0.8 volume=0.378 peak=1748 ppm1=2.622 ppm2=9.599

assign ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.6 0.7 0.7 volume=0.502 peak=1749 ppm1=3.870 ppm2=1.747

assign ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 94 and name HB3
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.7 0.7 0.7 volume=0.417 peak=1750 ppm1=3.877 ppm2=1.513

assign ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 16 and name HA1
  or resid 74 and name HA
  or resid 78 and name HA
  or resid 94 and name HB2
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.7 0.7 0.7 volume=0.408 peak=1751 ppm1=3.819 ppm2=1.447

assign ( resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 106 and name HA
  )
       ( resid 21 and name HB3
  or resid 22 and name HD2#
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  ) 3.9 0.8 0.8 volume=0.470 peak=1752 ppm1=4.336 ppm2=1.065

assign ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 58 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  ) 4.1 0.8 0.8 volume=0.556 peak=1753 ppm1=4.208 ppm2=0.948

assign ( resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  )
       ( resid 21 and name HD1#
  or resid 59 and name HD1#
  ) 4.3 0.9 0.9 volume=0.566 peak=1754 ppm1=2.151 ppm2=0.585

assign ( resid 54 and name HE22
  )
       ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG2
  ) 3.8 0.8 0.8 volume=0.366 peak=1755 ppm1=7.508 ppm2=2.384

assign ( resid 54 and name HE22
  )
       ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  ) 3.9 0.8 0.8 volume=0.297 peak=1756 ppm1=7.511 ppm2=2.351

assign ( resid 71 and name HN
  )
       ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 23 and name HB2
  or resid 40 and name HE2
  or resid 71 and name HB3
  or resid 72 and name HB2
  or resid 98 and name HB2
  ) 3.9 0.8 0.8 volume=0.315 peak=1757 ppm1=8.879 ppm2=2.612

assign ( resid 52 and name HN
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 71 and name HZ
  or resid 101 and name HZ
  ) 3.9 0.8 0.8 volume=0.379 peak=1758 ppm1=7.914 ppm2=7.321

assign ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 83 and name HN
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.8 0.8 0.8 volume=0.353 peak=1759 ppm1=7.191 ppm2=1.514

assign ( resid 4 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 3.0 0.6 0.6 volume=1.457 peak=1760 ppm1=3.018 ppm2=4.483

assign ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 100 and name HB3
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 3.1 0.6 0.6 volume=1.129 peak=1761 ppm1=2.999 ppm2=4.464

assign ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG2#
  )
       ( resid 4 and name HD2
  or resid 72 and name HE#
  ) 4.0 0.8 0.8 volume=1.025 peak=1762 ppm1=0.921 ppm2=6.889

assign ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  or resid 97 and name HD1#
  or resid 107 and name HG2#
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.7 0.7 0.7 volume=1.289 peak=1763 ppm1=0.923 ppm2=3.008

assign ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 100 and name HB3
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.6 0.7 0.7 volume=1.405 peak=1764 ppm1=0.893 ppm2=3.001

assign ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  or resid 107 and name HG2#
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  ) 3.8 0.8 0.8 volume=1.032 peak=1765 ppm1=0.925 ppm2=2.970

assign ( resid 37 and name HA
  or resid 65 and name HA
  or resid 80 and name HA1
  )
       ( resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 102 and name HG3
  ) 3.9 0.8 0.8 volume=0.319 peak=1766 ppm1=3.995 ppm2=2.172

assign ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  )
       ( resid 7 and name HB2
  or resid 23 and name HB2
  or resid 58 and name HB2
  or resid 71 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 98 and name HB2
  ) 3.8 0.8 0.8 volume=0.381 peak=1767 ppm1=4.255 ppm2=2.641

assign ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 13 and name HG3
  or resid 21 and name HG
  or resid 29 and name HB2
  or resid 32 and name HG13
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  ) 3.7 0.7 0.7 volume=0.432 peak=1768 ppm1=4.271 ppm2=1.540

assign ( resid 3 and name HA
  or resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 77 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 31 and name HG3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  ) 3.7 0.7 0.7 volume=0.444 peak=1769 ppm1=4.284 ppm2=1.614

assign ( resid 3 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 10 and name HB3
  or resid 13 and name HD3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 104 and name HB2
  or resid 105 and name HB3
  ) 3.7 0.7 0.7 volume=0.451 peak=1770 ppm1=4.278 ppm2=1.812

assign ( resid 5 and name HA
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  )
       ( resid 8 and name HG
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  ) 3.6 0.7 0.7 volume=0.465 peak=1771 ppm1=4.216 ppm2=1.661

assign ( resid 5 and name HA
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  )
       ( resid 8 and name HB2
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 31 and name HG2
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 106 and name HB3
  ) 3.6 0.7 0.7 volume=0.479 peak=1772 ppm1=4.220 ppm2=1.727

assign ( resid 55 and name HB#
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 4.6 0.9 0.9 volume=0.319 peak=1773 ppm1=1.335 ppm2=2.960

assign ( resid 22 and name HD1#
  )
       ( resid 20 and name HA1
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 4.4 0.9 0.9 volume=0.426 peak=1774 ppm1=1.358 ppm2=2.943

assign ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.7 0.7 0.7 volume=0.444 peak=1775 ppm1=1.409 ppm2=2.881

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.5 0.7 0.7 volume=1.145 peak=1776 ppm1=1.036 ppm2=1.755

assign ( resid 15 and name HA
  or resid 42 and name HA
  or resid 87 and name HD3
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.0 0.6 0.6 volume=1.391 peak=1777 ppm1=3.706 ppm2=8.136

assign ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 85 and name HA2
  or resid 97 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.9 0.8 0.8 volume=0.307 peak=1778 ppm1=4.302 ppm2=8.394

assign ( resid 19 and name HB
  or resid 81 and name HA
  )
       ( resid 81 and name HN
  ) 3.9 0.8 0.8 volume=0.317 peak=1779 ppm1=4.182 ppm2=8.442

assign ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.9 0.8 0.8 volume=0.309 peak=1780 ppm1=3.477 ppm2=8.383

assign ( resid 12 and name HA
  or resid 28 and name HA2
  )
       ( resid 28 and name HN
  or resid 52 and name HN
  ) 3.4 0.7 0.7 volume=0.741 peak=1781 ppm1=3.741 ppm2=7.914

assign ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 87 and name HD2
  )
       ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB2
  ) 3.5 0.7 0.7 volume=0.608 peak=1782 ppm1=4.136 ppm2=3.856

assign ( resid 37 and name HA
  or resid 65 and name HA
  or resid 80 and name HA1
  or resid 93 and name HA2
  )
       ( resid 18 and name HE21
  or resid 80 and name HN
  ) 3.7 0.7 0.7 volume=0.423 peak=1783 ppm1=3.988 ppm2=7.717

assign ( resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 4 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 78 and name HD3
  or resid 100 and name HB2
  or resid 101 and name HB3
  ) 2.9 0.6 0.6 volume=1.887 peak=1784 ppm1=3.383 ppm2=3.037

assign ( resid 58 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.0 0.6 0.6 volume=1.363 peak=1785 ppm1=3.364 ppm2=1.467

assign ( resid 58 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.8 0.6 0.6 volume=2.132 peak=1786 ppm1=3.365 ppm2=4.305

assign ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 59 and name HB
  or resid 83 and name HB2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  )
       ( resid 10 and name HG3
  or resid 34 and name HB3
  ) 3.7 0.7 0.7 volume=0.440 peak=1787 ppm1=1.964 ppm2=2.553

assign ( resid 10 and name HB3
  or resid 13 and name HD3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 104 and name HB2
  or resid 105 and name HB3
  )
       ( resid 10 and name HG3
  or resid 34 and name HB3
  ) 4.0 0.8 0.8 volume=0.274 peak=1788 ppm1=1.809 ppm2=2.549

assign ( resid 10 and name HB3
  or resid 13 and name HD3
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 104 and name HB2
  or resid 105 and name HB3
  )
       ( resid 10 and name HG3
  or resid 34 and name HB3
  ) 3.8 0.8 0.8 volume=0.347 peak=1789 ppm1=1.801 ppm2=2.545

assign ( resid 7 and name HB3
  or resid 23 and name HB2
  or resid 40 and name HE2
  or resid 72 and name HB2
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  or resid 83 and name HG2
  ) 3.7 0.7 0.7 volume=0.527 peak=1790 ppm1=2.588 ppm2=1.220

assign ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 3.5 0.7 0.7 volume=0.767 peak=1791 ppm1=2.434 ppm2=1.085

assign ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  ) 3.6 0.7 0.7 volume=0.596 peak=1792 ppm1=2.438 ppm2=1.244

assign ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 98 and name HB2
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 3.8 0.8 0.8 volume=0.446 peak=1793 ppm1=2.644 ppm2=1.087

assign ( resid 4 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HG
  or resid 79 and name HB3
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 104 and name HB3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 2.3 0.5 0.5 volume=6.650 peak=1794 ppm1=3.009 ppm2=1.713

assign ( resid 4 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HB3
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 2.2 0.4 0.4 volume=9.641 peak=1795 ppm1=3.015 ppm2=1.685

assign ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 69 and name HB2
  )
       ( resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 102 and name HG3
  ) 2.8 0.6 0.6 volume=2.086 peak=1796 ppm1=2.447 ppm2=2.162

assign ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 42 and name HG3
  or resid 60 and name HD1#
  ) 3.7 0.7 0.7 volume=0.653 peak=1797 ppm1=2.868 ppm2=0.776

assign ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 98 and name HB2
  )
       ( resid 7 and name HN
  or resid 26 and name HN
  or resid 105 and name HN
  ) 3.9 0.8 0.8 volume=0.287 peak=1798 ppm1=2.645 ppm2=8.303

assign ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 87 and name HD2
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 83 and name HN
  ) 3.9 0.8 0.8 volume=0.301 peak=1799 ppm1=4.123 ppm2=7.182

assign ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 39 and name HB2
  or resid 59 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  )
       ( resid 3 and name HN
  or resid 10 and name HN
  or resid 105 and name HN
  ) 3.6 0.7 0.7 volume=0.476 peak=1800 ppm1=1.969 ppm2=8.339

assign ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 78 and name HB3
  or resid 107 and name HB
  )
       ( resid 7 and name HN
  or resid 16 and name HN
  or resid 26 and name HN
  or resid 98 and name HN
  or resid 105 and name HN
  ) 3.5 0.7 0.7 volume=0.556 peak=1801 ppm1=2.098 ppm2=8.293

assign ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 15 and name HG3
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 31 and name HG3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  ) 2.9 0.6 0.6 volume=1.631 peak=1802 ppm1=2.088 ppm2=1.610

assign ( resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG2#
  ) 3.7 0.7 0.7 volume=1.347 peak=1803 ppm1=2.077 ppm2=0.923

assign ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 107 and name HB
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.7 0.7 0.7 volume=1.420 peak=1804 ppm1=2.105 ppm2=0.909

assign ( resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 86 and name HA
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 106 and name HA
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  ) 3.6 0.7 0.7 volume=0.463 peak=1805 ppm1=4.339 ppm2=1.953

assign ( resid 14 and name HG2
  or resid 14 and name HG3
  or resid 27 and name HB3
  or resid 33 and name HB3
  or resid 57 and name HB3
  )
       ( resid 10 and name HN
  or resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.8 0.8 0.8 volume=0.358 peak=1806 ppm1=2.474 ppm2=8.378

assign ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.9 0.8 0.8 volume=0.305 peak=1807 ppm1=2.423 ppm2=8.383

assign ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  )
       ( resid 13 and name HA
  or resid 18 and name HA
  or resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 3.6 0.7 0.7 volume=0.479 peak=1808 ppm1=2.088 ppm2=4.407

assign ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  )
       ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  ) 3.7 0.7 0.7 volume=0.414 peak=1809 ppm1=3.869 ppm2=3.173

assign ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  )
       ( resid 29 and name HE3
  or resid 64 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  ) 3.9 0.8 0.8 volume=0.285 peak=1810 ppm1=4.058 ppm2=2.790

assign ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.7 0.7 0.7 volume=0.452 peak=1811 ppm1=3.484 ppm2=2.861

assign ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.8 0.8 0.8 volume=0.364 peak=1812 ppm1=3.171 ppm2=4.068

assign ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.7 0.7 0.7 volume=0.445 peak=1813 ppm1=2.426 ppm2=3.005

assign ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 75 and name HG3
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 100 and name HB3
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.7 0.7 0.7 volume=0.422 peak=1814 ppm1=2.415 ppm2=2.994

assign ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 76 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.2 0.8 0.8 volume=0.555 peak=1815 ppm1=3.189 ppm2=0.916

assign ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 85 and name HA2
  or resid 97 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.9 0.8 0.8 volume=0.295 peak=1816 ppm1=4.302 ppm2=4.063

assign ( resid 39 and name HD2
  or resid 39 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  )
       ( resid 5 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.3 0.7 0.7 volume=0.901 peak=1817 ppm1=3.630 ppm2=4.235

assign ( resid 15 and name HD3
  or resid 43 and name HA
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB2
  ) 3.7 0.7 0.7 volume=0.429 peak=1818 ppm1=3.586 ppm2=1.622

assign ( resid 15 and name HA
  or resid 42 and name HA
  or resid 87 and name HD3
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 3.5 0.7 0.7 volume=0.605 peak=1819 ppm1=3.695 ppm2=1.854

assign ( resid 15 and name HA
  or resid 42 and name HA
  or resid 87 and name HD3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 3.2 0.6 0.6 volume=0.916 peak=1820 ppm1=3.699 ppm2=1.980

assign ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HG
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  )
       ( resid 43 and name HG1#
  ) 4.5 0.9 0.9 volume=0.398 peak=1821 ppm1=1.715 ppm2=0.452

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 3.4 0.7 0.7 volume=0.696 peak=1822 ppm1=1.522 ppm2=3.708

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 3.4 0.7 0.7 volume=0.672 peak=1823 ppm1=1.467 ppm2=3.709

assign ( resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  )
       ( resid 66 and name HN
  ) 3.8 0.8 0.8 volume=0.341 peak=1824 ppm1=2.002 ppm2=9.066

assign ( resid 12 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  or resid 42 and name HN
  ) 3.8 0.8 0.8 volume=0.382 peak=1825 ppm1=2.048 ppm2=9.003

assign ( resid 12 and name HB2
  or resid 40 and name HB2
  or resid 56 and name HB2
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  or resid 42 and name HN
  ) 3.9 0.8 0.8 volume=0.313 peak=1826 ppm1=2.030 ppm2=9.006

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 4.0 0.8 0.8 volume=0.270 peak=1827 ppm1=1.759 ppm2=8.886

assign ( resid 12 and name HA
  or resid 28 and name HA2
  or resid 87 and name HD3
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.3 0.7 0.7 volume=0.779 peak=1828 ppm1=3.732 ppm2=4.358

assign ( resid 29 and name HD3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.8 0.8 0.8 volume=0.404 peak=1829 ppm1=1.415 ppm2=2.126

assign ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.1 0.6 0.6 volume=1.523 peak=1830 ppm1=1.090 ppm2=1.572

assign ( resid 12 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  )
       ( resid 12 and name HG
  or resid 59 and name HG12
  or resid 83 and name HG3
  ) 3.3 0.7 0.7 volume=0.847 peak=1831 ppm1=2.049 ppm2=1.303

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  ) 4.3 0.9 0.9 volume=0.532 peak=1832 ppm1=0.949 ppm2=7.657

assign ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG2#
  )
       ( resid 33 and name HN
  or resid 41 and name HN
  or resid 44 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  ) 4.2 0.8 0.8 volume=0.561 peak=1833 ppm1=0.918 ppm2=7.626

assign ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 101 and name HN
  ) 4.0 0.8 0.8 volume=0.445 peak=1834 ppm1=0.798 ppm2=7.989

assign ( resid 29 and name HB3
  or resid 70 and name HB#
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.9 0.8 0.8 volume=0.432 peak=1835 ppm1=1.008 ppm2=8.137

assign ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  ) 3.6 0.7 0.7 volume=0.485 peak=1836 ppm1=2.877 ppm2=1.880

assign ( resid 11 and name HB3
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  ) 3.7 0.7 0.7 volume=0.427 peak=1837 ppm1=2.757 ppm2=1.882

assign ( resid 4 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 78 and name HD3
  or resid 100 and name HB2
  or resid 101 and name HB3
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 2.7 0.5 0.5 volume=3.001 peak=1838 ppm1=3.035 ppm2=3.367

assign ( resid 58 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  )
       ( resid 4 and name HE1
  or resid 85 and name HN
  or resid 88 and name HN
  or resid 107 and name HN
  ) 3.4 0.7 0.7 volume=0.719 peak=1839 ppm1=3.351 ppm2=7.784

assign ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 4 and name HE1
  or resid 85 and name HN
  or resid 88 and name HN
  or resid 107 and name HN
  ) 3.6 0.7 0.7 volume=0.495 peak=1840 ppm1=3.371 ppm2=7.784

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 29 and name HE3
  or resid 38 and name HD3
  or resid 64 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  ) 3.8 0.8 0.8 volume=0.349 peak=1841 ppm1=1.501 ppm2=2.785

assign ( resid 9 and name HG12
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  ) 3.8 0.8 0.8 volume=0.380 peak=1842 ppm1=1.486 ppm2=2.733

assign ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  )
       ( resid 29 and name HE3
  or resid 64 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  ) 3.8 0.8 0.8 volume=0.335 peak=1843 ppm1=1.404 ppm2=2.786

assign ( resid 22 and name HD1#
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 42 and name HE3
  or resid 57 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 4.6 0.9 0.9 volume=0.354 peak=1844 ppm1=1.355 ppm2=2.836

assign ( resid 12 and name HG
  or resid 83 and name HG3
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 3.9 0.8 0.8 volume=0.318 peak=1845 ppm1=1.287 ppm2=2.956

assign ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 39 and name HB2
  or resid 59 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  ) 3.8 0.8 0.8 volume=0.345 peak=1846 ppm1=1.968 ppm2=2.734

assign ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 89 and name HB
  or resid 102 and name HB3
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  ) 3.8 0.8 0.8 volume=0.337 peak=1847 ppm1=1.929 ppm2=2.756

assign ( resid 5 and name HB2
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  ) 3.8 0.8 0.8 volume=0.369 peak=1848 ppm1=1.901 ppm2=2.749

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  ) 3.8 0.8 0.8 volume=0.375 peak=1849 ppm1=1.878 ppm2=2.751

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB3
  ) 3.9 0.8 0.8 volume=0.301 peak=1850 ppm1=1.751 ppm2=2.709

assign ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  )
       ( resid 7 and name HB3
  or resid 40 and name HE2
  or resid 72 and name HB2
  ) 3.6 0.7 0.7 volume=0.635 peak=1851 ppm1=1.238 ppm2=2.580

assign ( resid 46 and name HN
  )
       ( resid 47 and name HN
  or resid 86 and name HN
  or resid 89 and name HN
  ) 3.9 0.8 0.8 volume=0.305 peak=1852 ppm1=9.751 ppm2=8.815

assign ( resid 74 and name HE3
  )
       ( resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 94 and name HA
  ) 3.9 0.8 0.8 volume=0.310 peak=1853 ppm1=7.512 ppm2=4.414

assign ( resid 101 and name HE#
  )
       ( resid 4 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 78 and name HD3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 4.4 0.9 0.9 volume=0.298 peak=1854 ppm1=7.357 ppm2=3.034

assign ( resid 30 and name HN
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.2 0.8 0.8 volume=0.384 peak=1855 ppm1=8.012 ppm2=1.037

assign ( resid 78 and name HN
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  ) 3.5 0.7 0.7 volume=0.587 peak=1856 ppm1=8.212 ppm2=1.568

assign ( resid 78 and name HN
  )
       ( resid 37 and name HN
  or resid 77 and name HN
  ) 3.2 0.6 0.6 volume=0.932 peak=1857 ppm1=8.205 ppm2=8.058

assign ( resid 44 and name HN
  )
       ( resid 4 and name HD2
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 3.6 0.7 0.7 volume=0.592 peak=1858 ppm1=7.605 ppm2=6.894

assign ( resid 76 and name HN
  )
       ( resid 18 and name HA
  or resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 3.9 0.8 0.8 volume=0.323 peak=1859 ppm1=9.435 ppm2=4.407

assign ( resid 10 and name HN
  )
       ( resid 10 and name HG3
  or resid 34 and name HB3
  ) 3.9 0.8 0.8 volume=0.284 peak=1860 ppm1=8.341 ppm2=2.551

assign ( resid 30 and name HN
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.7 0.7 0.7 volume=0.404 peak=1861 ppm1=8.011 ppm2=1.571

assign ( resid 78 and name HN
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 4.0 0.8 0.8 volume=0.261 peak=1862 ppm1=8.207 ppm2=1.452

assign ( resid 26 and name HN
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.3 0.9 0.9 volume=0.349 peak=1863 ppm1=8.286 ppm2=1.028

assign ( resid 18 and name HN
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 4.1 0.8 0.8 volume=0.216 peak=1864 ppm1=8.628 ppm2=8.135

assign ( resid 69 and name HN
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.8 0.8 0.8 volume=0.375 peak=1865 ppm1=8.490 ppm2=8.251

assign ( resid 14 and name HN
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.8 0.8 0.8 volume=0.363 peak=1866 ppm1=8.376 ppm2=8.555

assign ( resid 70 and name HN
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.7 0.7 0.7 volume=0.409 peak=1867 ppm1=8.241 ppm2=8.493

assign ( resid 8 and name HN
  )
       ( resid 7 and name HN
  or resid 26 and name HN
  or resid 98 and name HN
  or resid 105 and name HN
  ) 3.9 0.8 0.8 volume=0.297 peak=1868 ppm1=7.949 ppm2=8.298

assign ( resid 40 and name HN
  )
       ( resid 71 and name HE#
  or resid 74 and name HD1
  or resid 74 and name HH2
  ) 4.3 0.9 0.9 volume=0.215 peak=1869 ppm1=9.003 ppm2=7.276

assign ( resid 49 and name HN
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 4.0 0.8 0.8 volume=0.245 peak=1870 ppm1=9.184 ppm2=4.462

assign ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  ) 3.1 0.6 0.6 volume=1.139 peak=1871 ppm1=8.496 ppm2=4.253

assign ( resid 88 and name HN
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.9 0.8 0.8 volume=0.308 peak=1872 ppm1=7.798 ppm2=4.362

assign ( resid 37 and name HN
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.7 0.7 0.7 volume=0.419 peak=1873 ppm1=8.055 ppm2=4.308

assign ( resid 25 and name HN
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.4 0.7 0.7 volume=0.744 peak=1874 ppm1=8.394 ppm2=4.065

assign ( resid 34 and name HN
  )
       ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 4.1 0.8 0.8 volume=0.234 peak=1875 ppm1=8.478 ppm2=3.118

assign ( resid 7 and name HN
  or resid 98 and name HN
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 42 and name HE2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 68 and name HB3
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 100 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  ) 3.8 0.8 0.8 volume=0.339 peak=1876 ppm1=8.300 ppm2=2.974

assign ( resid 58 and name HN
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 3.8 0.8 0.8 volume=0.358 peak=1877 ppm1=8.557 ppm2=2.854

assign ( resid 25 and name HN
  )
       ( resid 13 and name HB2
  or resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  ) 4.2 0.8 0.8 volume=0.189 peak=1878 ppm1=8.400 ppm2=2.349

assign ( resid 40 and name HN
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  ) 4.3 0.9 0.9 volume=0.205 peak=1879 ppm1=8.999 ppm2=1.240

assign ( resid 23 and name HN
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 4.0 0.8 0.8 volume=0.254 peak=1880 ppm1=9.600 ppm2=1.588

assign ( resid 23 and name HN
  )
       ( resid 22 and name HD1#
  or resid 55 and name HB#
  or resid 59 and name HG12
  ) 4.4 0.9 0.9 volume=0.257 peak=1881 ppm1=9.598 ppm2=1.350

assign ( resid 70 and name HN
  )
       ( resid 19 and name HG2#
  or resid 40 and name HG3
  or resid 83 and name HG2
  ) 4.1 0.8 0.8 volume=0.278 peak=1882 ppm1=8.243 ppm2=1.169

assign ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.7 0.7 0.7 volume=0.412 peak=1883 ppm1=8.545 ppm2=1.697

assign ( resid 32 and name HN
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HG
  or resid 79 and name HB3
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.9 0.8 0.8 volume=0.328 peak=1884 ppm1=8.616 ppm2=1.704

assign ( resid 13 and name HN
  )
       ( resid 5 and name HB2
  or resid 10 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  ) 4.1 0.8 0.8 volume=0.224 peak=1885 ppm1=8.546 ppm2=1.937

assign ( resid 55 and name HN
  )
       ( resid 12 and name HB2
  or resid 40 and name HB2
  or resid 54 and name HB3
  or resid 56 and name HB2
  ) 3.9 0.8 0.8 volume=0.319 peak=1886 ppm1=7.322 ppm2=2.033

assign ( resid 88 and name HN
  )
       ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.9 0.8 0.8 volume=0.324 peak=1887 ppm1=7.803 ppm2=2.002

assign ( resid 96 and name HN
  or resid 98 and name HN
  )
       ( resid 3 and name HG2
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB2
  or resid 97 and name HG
  or resid 97 and name HB2
  ) 3.7 0.7 0.7 volume=0.409 peak=1888 ppm1=8.252 ppm2=1.623

assign ( resid 70 and name HN
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.8 0.8 0.8 volume=0.358 peak=1889 ppm1=8.246 ppm2=1.506

assign ( resid 88 and name HN
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.8 0.8 0.8 volume=0.372 peak=1890 ppm1=7.801 ppm2=1.477

assign ( resid 82 and name HN
  )
       ( resid 37 and name HA
  or resid 65 and name HA
  or resid 80 and name HA1
  or resid 93 and name HA2
  ) 3.9 0.8 0.8 volume=0.308 peak=1891 ppm1=9.251 ppm2=3.990

assign ( resid 22 and name HN
  )
       ( resid 2 and name HA
  or resid 34 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.9 0.8 0.8 volume=0.294 peak=1892 ppm1=9.303 ppm2=4.520

assign ( resid 24 and name HN
  )
       ( resid 7 and name HN
  or resid 16 and name HN
  or resid 26 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 103 and name HN
  or resid 105 and name HN
  ) 4.3 0.9 0.9 volume=0.179 peak=1893 ppm1=9.006 ppm2=8.288

assign ( resid 61 and name HN
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.6 0.9 0.9 volume=0.239 peak=1894 ppm1=8.176 ppm2=1.021

assign ( resid 62 and name HN
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.8 1.0 1.0 volume=0.278 peak=1895 ppm1=7.841 ppm2=0.888

assign ( resid 32 and name HN
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 81 and name HB2
  ) 4.3 0.9 0.9 volume=0.183 peak=1896 ppm1=8.618 ppm2=2.120

assign ( resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  )
       ( resid 6 and name HB2
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 82 and name HA
  ) 3.9 0.8 0.8 volume=0.298 peak=1897 ppm1=8.389 ppm2=3.218

assign ( resid 77 and name HN
  )
       ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 94 and name HB3
  ) 3.8 0.8 0.8 volume=0.374 peak=1898 ppm1=8.059 ppm2=3.872

assign ( resid 81 and name HN
  )
       ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 94 and name HB3
  ) 3.8 0.8 0.8 volume=0.331 peak=1899 ppm1=8.443 ppm2=3.873

assign ( resid 6 and name HN
  )
       ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 4.0 0.8 0.8 volume=0.279 peak=1900 ppm1=8.193 ppm2=4.210

assign ( resid 81 and name HN
  )
       ( resid 33 and name HN
  or resid 41 and name HN
  or resid 44 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  ) 4.1 0.8 0.8 volume=0.215 peak=1901 ppm1=8.437 ppm2=7.627

assign ( resid 77 and name HN
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 3.2 0.6 0.6 volume=1.008 peak=1902 ppm1=8.057 ppm2=8.205

assign ( resid 77 and name HN
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.5 0.7 0.7 volume=0.627 peak=1903 ppm1=8.058 ppm2=8.137

assign ( resid 91 and name HN
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.8 0.8 0.8 volume=0.343 peak=1904 ppm1=8.234 ppm2=8.890

assign ( resid 91 and name HN
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.9 0.8 0.8 volume=0.284 peak=1905 ppm1=8.249 ppm2=8.886

assign ( resid 33 and name HN
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 4.3 0.9 0.9 volume=0.177 peak=1906 ppm1=7.654 ppm2=8.386

assign ( resid 27 and name HN
  )
       ( resid 28 and name HN
  or resid 52 and name HN
  ) 3.9 0.8 0.8 volume=0.291 peak=1907 ppm1=7.181 ppm2=7.916

assign ( resid 57 and name HN
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 83 and name HN
  ) 3.9 0.8 0.8 volume=0.321 peak=1908 ppm1=7.645 ppm2=7.197

assign ( resid 83 and name HN
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 3.9 0.8 0.8 volume=0.308 peak=1909 ppm1=7.198 ppm2=4.463

assign ( resid 83 and name HN
  )
       ( resid 19 and name HB
  or resid 81 and name HA
  ) 3.8 0.8 0.8 volume=0.341 peak=1910 ppm1=7.198 ppm2=4.177

assign ( resid 57 and name HN
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.9 0.8 0.8 volume=0.302 peak=1911 ppm1=7.651 ppm2=4.058

assign ( resid 33 and name HN
  )
       ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 4.1 0.8 0.8 volume=0.242 peak=1912 ppm1=7.651 ppm2=4.208

assign ( resid 41 and name HN
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.8 0.8 0.8 volume=0.358 peak=1913 ppm1=7.648 ppm2=4.314

assign ( resid 83 and name HN
  )
       ( resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  ) 4.2 0.8 0.8 volume=0.210 peak=1914 ppm1=7.196 ppm2=2.670

assign ( resid 41 and name HN
  )
       ( resid 7 and name HB3
  or resid 23 and name HB2
  or resid 40 and name HE2
  or resid 71 and name HB3
  or resid 72 and name HB2
  ) 4.2 0.8 0.8 volume=0.196 peak=1915 ppm1=7.645 ppm2=2.607

assign ( resid 41 and name HN
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 3.7 0.7 0.7 volume=0.397 peak=1916 ppm1=7.641 ppm2=1.872

assign ( resid 41 and name HN
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 3.5 0.7 0.7 volume=0.608 peak=1917 ppm1=7.642 ppm2=1.774

assign ( resid 27 and name HN
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 4.1 0.8 0.8 volume=0.223 peak=1918 ppm1=7.184 ppm2=2.094

assign ( resid 29 and name HN
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  ) 3.9 0.8 0.8 volume=0.291 peak=1919 ppm1=7.537 ppm2=8.022

assign ( resid 35 and name HN
  )
       ( resid 36 and name HN
  ) 4.2 0.8 0.8 volume=0.204 peak=1920 ppm1=8.385 ppm2=8.723

assign ( resid 50 and name HN
  or resid 56 and name HN
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  ) 3.6 0.7 0.7 volume=0.466 peak=1921 ppm1=7.848 ppm2=7.652

assign ( resid 35 and name HN
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 70 and name HA
  or resid 84 and name HA
  ) 3.5 0.7 0.7 volume=0.569 peak=1922 ppm1=8.376 ppm2=4.489

assign ( resid 35 and name HN
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 3.7 0.7 0.7 volume=0.407 peak=1923 ppm1=8.389 ppm2=3.479

assign ( resid 28 and name HN
  )
       ( resid 20 and name HA1
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 3.9 0.8 0.8 volume=0.305 peak=1924 ppm1=7.916 ppm2=2.940

assign ( resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.9 0.8 0.8 volume=0.284 peak=1925 ppm1=7.846 ppm2=2.858

assign ( resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  ) 3.9 0.8 0.8 volume=0.304 peak=1926 ppm1=7.848 ppm2=2.746

assign ( resid 28 and name HN
  )
       ( resid 27 and name HB3
  or resid 33 and name HB3
  or resid 57 and name HB3
  ) 4.2 0.8 0.8 volume=0.207 peak=1927 ppm1=7.920 ppm2=2.496

assign ( resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 100 and name HE1
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.9 0.8 0.8 volume=0.285 peak=1928 ppm1=7.845 ppm2=1.461

assign ( resid 62 and name HD21
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.8 1.0 1.0 volume=0.257 peak=1929 ppm1=7.368 ppm2=0.916

assign ( resid 35 and name HN
  )
       ( resid 34 and name HN
  or resid 67 and name HN
  or resid 81 and name HN
  ) 3.4 0.7 0.7 volume=0.740 peak=1930 ppm1=8.377 ppm2=8.466

assign ( resid 20 and name HN
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.7 0.7 0.7 volume=0.400 peak=1931 ppm1=7.990 ppm2=8.133

assign ( resid 52 and name HN
  )
       ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 87 and name HD2
  ) 4.1 0.8 0.8 volume=0.230 peak=1932 ppm1=7.921 ppm2=4.118

assign ( resid 52 and name HN
  )
       ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 94 and name HB2
  ) 4.1 0.8 0.8 volume=0.232 peak=1933 ppm1=7.915 ppm2=3.864

assign ( resid 80 and name HN
  )
       ( resid 19 and name HB
  or resid 81 and name HA
  or resid 102 and name HA
  ) 4.0 0.8 0.8 volume=0.279 peak=1934 ppm1=7.716 ppm2=4.179

assign ( resid 57 and name HD22
  )
       ( resid 9 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 106 and name HA
  ) 3.8 0.8 0.8 volume=0.346 peak=1935 ppm1=6.624 ppm2=4.327

assign ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 83 and name HN
  )
       ( resid 9 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 86 and name HA
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 106 and name HA
  ) 3.7 0.7 0.7 volume=0.412 peak=1936 ppm1=7.198 ppm2=4.333

assign ( resid 88 and name HE
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.9 0.8 0.8 volume=0.302 peak=1937 ppm1=7.621 ppm2=1.454

assign ( resid 80 and name HN
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.9 0.8 0.8 volume=0.319 peak=1938 ppm1=7.719 ppm2=1.675

assign ( resid 80 and name HN
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 4.0 0.8 0.8 volume=0.269 peak=1939 ppm1=7.717 ppm2=1.515

assign ( resid 20 and name HN
  )
       ( resid 13 and name HG3
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 60 and name HG12
  or resid 81 and name HB3
  ) 4.0 0.8 0.8 volume=0.277 peak=1940 ppm1=7.995 ppm2=1.534

assign ( resid 80 and name HN
  )
       ( resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  or resid 107 and name HG1#
  ) 4.6 0.9 0.9 volume=0.327 peak=1941 ppm1=7.718 ppm2=0.867

assign ( resid 34 and name HN
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 3.8 0.8 0.8 volume=0.332 peak=1942 ppm1=8.471 ppm2=8.622

assign ( resid 4 and name HE1
  or resid 85 and name HN
  or resid 88 and name HN
  or resid 107 and name HN
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 24 and name HA
  or resid 31 and name HD2
  or resid 80 and name HA2
  or resid 87 and name HD2
  ) 4.0 0.8 0.8 volume=0.268 peak=1943 ppm1=7.783 ppm2=4.098

assign ( resid 96 and name HN
  or resid 98 and name HN
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 106 and name HA
  ) 3.5 0.7 0.7 volume=0.619 peak=1944 ppm1=8.256 ppm2=4.323

assign ( resid 24 and name HN
  or resid 40 and name HN
  or resid 42 and name HN
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 3.9 0.8 0.8 volume=0.286 peak=1945 ppm1=9.007 ppm2=1.774

assign ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.9 0.8 0.8 volume=0.283 peak=1946 ppm1=8.896 ppm2=1.752

assign ( resid 4 and name HE1
  or resid 85 and name HN
  or resid 88 and name HN
  )
       ( resid 12 and name HN
  ) 4.0 0.8 0.8 volume=0.276 peak=1947 ppm1=7.805 ppm2=9.517

assign ( resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  )
       ( resid 72 and name HN
  ) 3.9 0.8 0.8 volume=0.289 peak=1948 ppm1=3.711 ppm2=9.335

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 70 and name HB#
  )
       ( resid 22 and name HN
  ) 4.3 0.9 0.9 volume=0.317 peak=1949 ppm1=1.015 ppm2=9.289

assign ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HG2
  )
       ( resid 22 and name HN
  ) 3.8 0.8 0.8 volume=0.406 peak=1950 ppm1=1.102 ppm2=9.291

assign ( resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  )
       ( resid 22 and name HN
  ) 4.1 0.8 0.8 volume=0.320 peak=1951 ppm1=1.078 ppm2=9.288

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 40 and name HD3
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  )
       ( resid 22 and name HN
  ) 4.2 0.8 0.8 volume=0.319 peak=1952 ppm1=1.047 ppm2=9.294

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 82 and name HN
  ) 3.8 0.8 0.8 volume=0.348 peak=1953 ppm1=1.854 ppm2=9.249

assign ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  )
       ( resid 74 and name HN
  ) 3.9 0.8 0.8 volume=0.292 peak=1954 ppm1=3.128 ppm2=9.047

assign ( resid 29 and name HG3
  )
       ( resid 29 and name HE3
  or resid 38 and name HD3
  or resid 64 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  ) 4.0 0.8 0.8 volume=0.279 peak=1955 ppm1=0.387 ppm2=2.785

assign ( resid 43 and name HG1#
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HG
  or resid 79 and name HB3
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 4.6 0.9 0.9 volume=0.323 peak=1956 ppm1=0.453 ppm2=1.706

assign ( resid 29 and name HG3
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.7 0.7 0.7 volume=0.399 peak=1957 ppm1=0.388 ppm2=1.573

assign ( resid 43 and name HG1#
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 4.4 0.9 0.9 volume=0.425 peak=1958 ppm1=0.449 ppm2=1.588

assign ( resid 29 and name HG3
  )
       ( resid 29 and name HD3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.9 0.8 0.8 volume=0.320 peak=1959 ppm1=0.395 ppm2=1.420

assign ( resid 15 and name HA
  or resid 42 and name HA
  or resid 87 and name HD3
  )
       ( resid 43 and name HG2#
  ) 4.2 0.8 0.8 volume=0.607 peak=1960 ppm1=3.708 ppm2=-0.123

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 22 and name HA
  ) 3.7 0.7 0.7 volume=0.413 peak=1961 ppm1=1.513 ppm2=6.030

assign ( resid 59 and name HD1#
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  ) 3.9 0.8 0.8 volume=1.181 peak=1962 ppm1=0.579 ppm2=1.228

assign ( resid 59 and name HD1#
  )
       ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 4.3 0.9 0.9 volume=0.503 peak=1963 ppm1=0.578 ppm2=1.412

assign ( resid 59 and name HD1#
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.8 1.0 1.0 volume=0.785 peak=1964 ppm1=0.590 ppm2=0.915

assign ( resid 21 and name HD1#
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 3.7 0.7 0.7 volume=1.616 peak=1965 ppm1=0.592 ppm2=1.087

assign ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 71 and name HZ
  or resid 101 and name HZ
  ) 3.8 0.8 0.8 volume=0.449 peak=1966 ppm1=2.867 ppm2=7.324

assign ( resid 12 and name HG
  or resid 55 and name HB#
  or resid 59 and name HG12
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 83 and name HN
  ) 4.0 0.8 0.8 volume=0.315 peak=1967 ppm1=1.320 ppm2=7.196

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.7 0.7 0.7 volume=0.452 peak=1968 ppm1=1.500 ppm2=8.404

assign ( resid 10 and name HG3
  or resid 34 and name HB3
  )
       ( resid 34 and name HN
  or resid 67 and name HN
  or resid 81 and name HN
  ) 3.9 0.8 0.8 volume=0.310 peak=1969 ppm1=2.534 ppm2=8.467

assign ( resid 10 and name HG3
  or resid 34 and name HB3
  )
       ( resid 3 and name HN
  or resid 10 and name HN
  or resid 105 and name HN
  ) 4.0 0.8 0.8 volume=0.276 peak=1970 ppm1=2.559 ppm2=8.339

assign ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 71 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 98 and name HB2
  )
       ( resid 8 and name HN
  or resid 52 and name HN
  or resid 64 and name HD21
  ) 3.8 0.8 0.8 volume=0.336 peak=1971 ppm1=2.638 ppm2=7.947

assign ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  )
       ( resid 8 and name HN
  or resid 28 and name HN
  or resid 52 and name HN
  or resid 64 and name HD21
  ) 4.3 0.9 0.9 volume=0.484 peak=1972 ppm1=0.831 ppm2=7.946

assign ( resid 90 and name HD1#
  )
       ( resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  or resid 107 and name HG1#
  ) 3.3 0.7 0.7 volume=7.602 peak=1973 ppm1=0.740 ppm2=0.868

assign ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 96 and name HA
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 4.0 0.8 0.8 volume=0.282 peak=1974 ppm1=4.248 ppm2=8.491

assign ( resid 13 and name HE2
  )
       ( resid 5 and name HB2
  or resid 10 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 3.5 0.7 0.7 volume=0.598 peak=1975 ppm1=3.167 ppm2=1.928

assign ( resid 6 and name HB2
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 82 and name HA
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 2.9 0.6 0.6 volume=1.753 peak=1976 ppm1=3.225 ppm2=1.857

assign ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 3.2 0.6 0.6 volume=1.024 peak=1977 ppm1=3.167 ppm2=1.866

assign ( resid 13 and name HE3
  or resid 44 and name HD3
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 3.6 0.7 0.7 volume=0.494 peak=1978 ppm1=3.063 ppm2=1.866

assign ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 30 and name HB3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HG
  or resid 79 and name HB3
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.2 0.6 0.6 volume=1.012 peak=1979 ppm1=3.149 ppm2=1.711

assign ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  )
       ( resid 8 and name HG
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  ) 3.1 0.6 0.6 volume=1.146 peak=1980 ppm1=3.136 ppm2=1.658

assign ( resid 6 and name HB2
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 82 and name HA
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 31 and name HG3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  ) 3.0 0.6 0.6 volume=1.581 peak=1981 ppm1=3.226 ppm2=1.605

assign ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 2.8 0.6 0.6 volume=2.417 peak=1982 ppm1=3.137 ppm2=1.486

assign ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  ) 2.8 0.6 0.6 volume=2.471 peak=1983 ppm1=3.143 ppm2=1.523

assign ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 30 and name HB3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 3.3 0.7 0.7 volume=0.911 peak=1984 ppm1=3.149 ppm2=1.773

assign ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  ) 3.0 0.6 0.6 volume=1.464 peak=1985 ppm1=3.166 ppm2=1.567

assign ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  )
       ( resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HB3
  or resid 97 and name HB3
  ) 3.0 0.6 0.6 volume=1.471 peak=1986 ppm1=3.136 ppm2=1.560

assign ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 2.9 0.6 0.6 volume=2.020 peak=1987 ppm1=2.426 ppm2=2.123

assign ( resid 7 and name HB3
  or resid 23 and name HB2
  or resid 40 and name HE2
  or resid 71 and name HB3
  or resid 72 and name HB2
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 2.5 0.5 0.5 volume=4.357 peak=1988 ppm1=2.591 ppm2=2.438

assign ( resid 10 and name HG3
  or resid 34 and name HB3
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 2.7 0.5 0.5 volume=2.883 peak=1989 ppm1=2.551 ppm2=2.436

assign ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  )
       ( resid 7 and name HB3
  or resid 23 and name HB2
  or resid 40 and name HE2
  or resid 71 and name HB3
  or resid 72 and name HB2
  ) 2.5 0.5 0.5 volume=4.050 peak=1990 ppm1=2.437 ppm2=2.585

assign ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  )
       ( resid 10 and name HG3
  or resid 34 and name HB3
  ) 2.7 0.5 0.5 volume=2.941 peak=1991 ppm1=2.434 ppm2=2.551

assign ( resid 12 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  )
       ( resid 54 and name HB2
  or resid 75 and name HB3
  or resid 87 and name HB2
  or resid 102 and name HG2
  ) 2.7 0.5 0.5 volume=3.009 peak=1992 ppm1=2.052 ppm2=2.227

assign ( resid 6 and name HB2
  or resid 33 and name HB2
  or resid 46 and name HB2
  or resid 82 and name HA
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 42 and name HE2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 68 and name HB3
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 100 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 2.5 0.5 0.5 volume=4.237 peak=1993 ppm1=3.241 ppm2=2.976

assign ( resid 6 and name HB2
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 82 and name HA
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 42 and name HE2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 68 and name HB3
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 100 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 2.7 0.5 0.5 volume=2.962 peak=1994 ppm1=3.226 ppm2=2.977

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 15 and name HG3
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 31 and name HG3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 6 and name HB2
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 82 and name HA
  ) 3.1 0.6 0.6 volume=1.111 peak=1995 ppm1=1.601 ppm2=3.222

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  )
       ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 44 and name HD2
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  ) 3.0 0.6 0.6 volume=1.349 peak=1996 ppm1=1.571 ppm2=3.162

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  )
       ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  ) 3.3 0.7 0.7 volume=0.863 peak=1997 ppm1=1.777 ppm2=3.152

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 44 and name HD2
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  ) 3.3 0.7 0.7 volume=0.893 peak=1998 ppm1=1.767 ppm2=3.155

assign ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  )
       ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.2 0.6 0.6 volume=1.028 peak=1999 ppm1=1.717 ppm2=3.142

assign ( resid 8 and name HG
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 83 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  )
       ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.2 0.6 0.6 volume=0.938 peak=2000 ppm1=1.659 ppm2=3.135

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 2.8 0.6 0.6 volume=2.111 peak=2001 ppm1=1.528 ppm2=3.149

assign ( resid 9 and name HG12
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 2.8 0.6 0.6 volume=2.306 peak=2002 ppm1=1.485 ppm2=3.136

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  )
       ( resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.2 0.6 0.6 volume=0.984 peak=2003 ppm1=1.573 ppm2=3.135

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 6 and name HB2
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 82 and name HA
  ) 3.1 0.6 0.6 volume=1.258 peak=2004 ppm1=1.866 ppm2=3.223

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 6 and name HB2
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 82 and name HA
  ) 3.1 0.6 0.6 volume=1.218 peak=2005 ppm1=1.855 ppm2=3.223

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 66 and name HA1
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  ) 3.2 0.6 0.6 volume=0.923 peak=2006 ppm1=1.864 ppm2=3.172

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 31 and name HG3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 4 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.2 0.6 0.6 volume=0.994 peak=2007 ppm1=1.600 ppm2=3.011

assign ( resid 9 and name HG12
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 4 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 2.9 0.6 0.6 volume=1.718 peak=2008 ppm1=1.486 ppm2=3.014

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 42 and name HE2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 68 and name HB3
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  ) 3.2 0.6 0.6 volume=0.966 peak=2009 ppm1=1.518 ppm2=2.972

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB2
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 2.8 0.6 0.6 volume=2.063 peak=2010 ppm1=1.617 ppm2=2.961

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 3.2 0.6 0.6 volume=1.061 peak=2011 ppm1=1.570 ppm2=2.956

assign ( resid 13 and name HG3
  or resid 29 and name HB2
  or resid 32 and name HG13
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 3.2 0.6 0.6 volume=1.057 peak=2012 ppm1=1.549 ppm2=2.960

assign ( resid 10 and name HB3
  or resid 13 and name HD3
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 104 and name HB2
  or resid 105 and name HB3
  )
       ( resid 13 and name HE3
  or resid 34 and name HB2
  or resid 44 and name HD3
  or resid 100 and name HB2
  ) 3.3 0.7 0.7 volume=0.858 peak=2013 ppm1=1.799 ppm2=3.062

assign ( resid 10 and name HB3
  or resid 104 and name HB2
  or resid 105 and name HB3
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.4 0.7 0.7 volume=0.705 peak=2014 ppm1=1.821 ppm2=3.006

assign ( resid 10 and name HB3
  or resid 13 and name HD3
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 104 and name HB2
  or resid 105 and name HB3
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.4 0.7 0.7 volume=0.693 peak=2015 ppm1=1.795 ppm2=3.007

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  ) 3.4 0.7 0.7 volume=0.750 peak=2016 ppm1=1.754 ppm2=2.966

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 3.5 0.7 0.7 volume=0.624 peak=2017 ppm1=1.775 ppm2=2.965

assign ( resid 40 and name HB3
  or resid 87 and name HG3
  or resid 89 and name HG13
  )
       ( resid 12 and name HB2
  or resid 25 and name HB3
  or resid 40 and name HB2
  or resid 54 and name HB3
  or resid 56 and name HB2
  ) 3.1 0.6 0.6 volume=1.262 peak=2018 ppm1=1.381 ppm2=2.029

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 3.0 0.6 0.6 volume=1.415 peak=2019 ppm1=1.475 ppm2=1.977

assign ( resid 8 and name HG
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 2.7 0.5 0.5 volume=3.067 peak=2020 ppm1=1.664 ppm2=1.985

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  )
       ( resid 5 and name HB2
  or resid 10 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 2.8 0.6 0.6 volume=2.464 peak=2021 ppm1=1.569 ppm2=1.933

assign ( resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 2.6 0.5 0.5 volume=3.466 peak=2022 ppm1=1.560 ppm2=1.861

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 40 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  ) 2.6 0.5 0.5 volume=3.806 peak=2023 ppm1=1.762 ppm2=2.014

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 2.8 0.6 0.6 volume=2.406 peak=2024 ppm1=1.871 ppm2=2.131

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 81 and name HB2
  ) 2.8 0.6 0.6 volume=2.490 peak=2025 ppm1=1.856 ppm2=2.114

assign ( resid 5 and name HB2
  or resid 13 and name HG2
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  )
       ( resid 37 and name HB
  or resid 67 and name HB
  or resid 87 and name HB2
  or resid 102 and name HG2
  or resid 102 and name HG3
  ) 3.0 0.6 0.6 volume=1.381 peak=2026 ppm1=1.894 ppm2=2.193

assign ( resid 5 and name HB2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 2.8 0.6 0.6 volume=2.591 peak=2027 ppm1=1.911 ppm2=2.108

assign ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  )
       ( resid 54 and name HB2
  or resid 87 and name HB2
  or resid 102 and name HG2
  or resid 102 and name HG3
  ) 2.8 0.6 0.6 volume=2.255 peak=2028 ppm1=1.978 ppm2=2.202

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  ) 2.6 0.5 0.5 volume=3.420 peak=2029 ppm1=1.768 ppm2=1.398

assign ( resid 5 and name HB2
  or resid 10 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  ) 2.6 0.5 0.5 volume=3.210 peak=2030 ppm1=1.934 ppm2=1.569

assign ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  )
       ( resid 8 and name HG
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 2.6 0.5 0.5 volume=3.266 peak=2031 ppm1=1.989 ppm2=1.664

assign ( resid 25 and name HB3
  or resid 40 and name HB2
  or resid 56 and name HB2
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 2.5 0.5 0.5 volume=4.758 peak=2032 ppm1=2.022 ppm2=1.762

assign ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 2.6 0.5 0.5 volume=3.270 peak=2033 ppm1=1.979 ppm2=1.856

assign ( resid 54 and name HB2
  or resid 87 and name HB2
  or resid 102 and name HG2
  or resid 102 and name HG3
  )
       ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 2.7 0.5 0.5 volume=2.548 peak=2034 ppm1=2.209 ppm2=1.991

assign ( resid 87 and name HB2
  or resid 102 and name HG2
  or resid 102 and name HG3
  )
       ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 3.0 0.6 0.6 volume=1.416 peak=2035 ppm1=2.204 ppm2=1.913

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 2.7 0.5 0.5 volume=8.051 peak=2036 ppm1=1.752 ppm2=0.918

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 2.6 0.5 0.5 volume=9.373 peak=2037 ppm1=1.593 ppm2=0.896

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  ) 2.7 0.5 0.5 volume=8.903 peak=2038 ppm1=1.753 ppm2=0.877

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 8 and name HD2#
  or resid 9 and name HG2#
  or resid 9 and name HD1#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 2.7 0.5 0.5 volume=7.680 peak=2039 ppm1=1.594 ppm2=0.844

assign ( resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD1#
  or resid 97 and name HD2#
  or resid 107 and name HG1#
  ) 3.0 0.6 0.6 volume=4.737 peak=2040 ppm1=1.480 ppm2=0.869

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 2.9 0.6 0.6 volume=3.761 peak=2041 ppm1=1.578 ppm2=1.027

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  )
       ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 3.0 0.6 0.6 volume=2.465 peak=2042 ppm1=1.572 ppm2=0.776

assign ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 21 and name HD2#
  or resid 90 and name HD1#
  ) 3.2 0.6 0.6 volume=3.088 peak=2043 ppm1=1.490 ppm2=0.735

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 21 and name HD2#
  or resid 90 and name HD1#
  ) 3.3 0.7 0.7 volume=2.367 peak=2044 ppm1=1.578 ppm2=0.727

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 3.3 0.7 0.7 volume=1.519 peak=2045 ppm1=1.511 ppm2=0.780

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 21 and name HD2#
  or resid 90 and name HD1#
  ) 3.2 0.6 0.6 volume=3.171 peak=2046 ppm1=1.514 ppm2=0.723

assign ( resid 9 and name HG12
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 3.3 0.7 0.7 volume=1.533 peak=2047 ppm1=1.485 ppm2=0.785

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 3.1 0.6 0.6 volume=3.614 peak=2048 ppm1=1.467 ppm2=0.825

assign ( resid 12 and name HG
  or resid 59 and name HG12
  or resid 83 and name HG3
  )
       ( resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  ) 3.3 0.7 0.7 volume=2.576 peak=2049 ppm1=1.301 ppm2=0.878

assign ( resid 22 and name HD1#
  or resid 55 and name HB#
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.3 0.7 0.7 volume=4.644 peak=2050 ppm1=1.355 ppm2=1.026

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 70 and name HB#
  ) 3.1 0.6 0.6 volume=2.126 peak=2051 ppm1=1.522 ppm2=1.013

assign ( resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HB3
  or resid 97 and name HB3
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  ) 3.1 0.6 0.6 volume=2.368 peak=2052 ppm1=1.562 ppm2=0.954

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 9 and name HG13
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HG2
  or resid 42 and name HG2
  ) 2.6 0.5 0.5 volume=3.733 peak=2053 ppm1=1.473 ppm2=1.115

assign ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 105 and name HG2
  or resid 105 and name HG3
  )
       ( resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  or resid 107 and name HG1#
  ) 3.2 0.6 0.6 volume=3.106 peak=2054 ppm1=1.413 ppm2=0.868

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 3.4 0.7 0.7 volume=2.030 peak=2055 ppm1=1.763 ppm2=0.825

assign ( resid 29 and name HD3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 87 and name HG3
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  )
       ( resid 21 and name HD2#
  or resid 90 and name HD1#
  ) 3.6 0.7 0.7 volume=1.545 peak=2056 ppm1=1.423 ppm2=0.740

assign ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  )
       ( resid 12 and name HD1#
  or resid 45 and name HG1#
  ) 3.2 0.6 0.6 volume=4.992 peak=2057 ppm1=0.794 ppm2=0.632

assign ( resid 40 and name HB3
  or resid 87 and name HG3
  or resid 89 and name HG13
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 2.6 0.5 0.5 volume=3.131 peak=2058 ppm1=1.391 ppm2=1.757

assign ( resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HB3
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 2.6 0.5 0.5 volume=3.436 peak=2059 ppm1=1.396 ppm2=1.684

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 2.6 0.5 0.5 volume=3.426 peak=2060 ppm1=1.511 ppm2=1.762

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HB3
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 2.7 0.5 0.5 volume=3.098 peak=2061 ppm1=1.510 ppm2=1.700

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 2.8 0.6 0.6 volume=2.324 peak=2062 ppm1=1.469 ppm2=1.756

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HG
  or resid 79 and name HB3
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 2.5 0.5 0.5 volume=4.807 peak=2063 ppm1=1.470 ppm2=1.703

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 2.4 0.5 0.5 volume=5.740 peak=2064 ppm1=1.453 ppm2=1.690

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 8 and name HG
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  ) 2.9 0.6 0.6 volume=1.894 peak=2065 ppm1=1.477 ppm2=1.657

assign ( resid 22 and name HD1#
  or resid 55 and name HB#
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 31 and name HG3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.4 0.7 0.7 volume=1.921 peak=2066 ppm1=1.357 ppm2=1.603

assign ( resid 22 and name HD1#
  or resid 55 and name HB#
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.4 0.7 0.7 volume=2.201 peak=2067 ppm1=1.354 ppm2=1.582

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB2
  ) 2.6 0.5 0.5 volume=3.270 peak=2068 ppm1=1.452 ppm2=1.617

assign ( resid 15 and name HG2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 87 and name HB3
  or resid 102 and name HG3
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 2.9 0.6 0.6 volume=1.808 peak=2069 ppm1=2.170 ppm2=4.388

assign ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 81 and name HB2
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 2.9 0.6 0.6 volume=1.973 peak=2070 ppm1=2.124 ppm2=4.370

assign ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 2.9 0.6 0.6 volume=1.948 peak=2071 ppm1=1.985 ppm2=4.370

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 2.9 0.6 0.6 volume=1.919 peak=2072 ppm1=1.857 ppm2=4.373

assign ( resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HB3
  or resid 97 and name HB3
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.0 0.6 0.6 volume=1.538 peak=2073 ppm1=1.566 ppm2=4.375

assign ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  )
       ( resid 14 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 86 and name HA
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 106 and name HA
  ) 3.0 0.6 0.6 volume=1.475 peak=2074 ppm1=1.953 ppm2=4.339

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 106 and name HA
  ) 2.7 0.5 0.5 volume=2.806 peak=2075 ppm1=1.593 ppm2=4.323

assign ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 81 and name HB2
  )
       ( resid 3 and name HA
  or resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.0 0.6 0.6 volume=1.569 peak=2076 ppm1=2.122 ppm2=4.293

assign ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  )
       ( resid 3 and name HA
  or resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.9 0.6 0.6 volume=1.858 peak=2077 ppm1=2.092 ppm2=4.293

assign ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  )
       ( resid 3 and name HA
  or resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 77 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.6 0.5 0.5 volume=3.245 peak=2078 ppm1=1.997 ppm2=4.289

assign ( resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  )
       ( resid 3 and name HA
  or resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.0 0.6 0.6 volume=1.612 peak=2079 ppm1=2.136 ppm2=4.281

assign ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 81 and name HB2
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.9 0.6 0.6 volume=1.863 peak=2080 ppm1=2.125 ppm2=4.270

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.8 0.6 0.6 volume=2.228 peak=2081 ppm1=1.871 ppm2=4.272

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.6 0.5 0.5 volume=3.413 peak=2082 ppm1=1.760 ppm2=4.271

assign ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.7 0.5 0.5 volume=2.699 peak=2083 ppm1=1.690 ppm2=4.274

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB2
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.9 0.6 0.6 volume=1.654 peak=2084 ppm1=1.614 ppm2=4.275

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.8 0.6 0.6 volume=2.281 peak=2085 ppm1=1.580 ppm2=4.274

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.0 0.6 0.6 volume=1.598 peak=2086 ppm1=1.515 ppm2=4.270

assign ( resid 22 and name HD1#
  or resid 55 and name HB#
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  ) 3.5 0.7 0.7 volume=1.714 peak=2087 ppm1=1.356 ppm2=4.255

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 81 and name HA
  or resid 102 and name HA
  ) 3.0 0.6 0.6 volume=1.598 peak=2088 ppm1=1.512 ppm2=4.183

assign ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 102 and name HB3
  )
       ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.0 0.6 0.6 volume=1.477 peak=2089 ppm1=1.916 ppm2=4.211

assign ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.1 0.6 0.6 volume=1.156 peak=2090 ppm1=2.425 ppm2=4.366

assign ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG2
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.4 0.7 0.7 volume=0.644 peak=2091 ppm1=2.363 ppm2=4.373

assign ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.4 0.7 0.7 volume=0.699 peak=2092 ppm1=2.352 ppm2=4.370

assign ( resid 13 and name HB2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.4 0.7 0.7 volume=0.670 peak=2093 ppm1=2.329 ppm2=4.373

assign ( resid 17 and name HB
  or resid 75 and name HB3
  or resid 75 and name HB2
  )
       ( resid 18 and name HA
  or resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 3.2 0.6 0.6 volume=0.962 peak=2094 ppm1=2.269 ppm2=4.408

assign ( resid 54 and name HB2
  or resid 87 and name HB2
  or resid 102 and name HG2
  )
       ( resid 9 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 106 and name HA
  ) 3.3 0.7 0.7 volume=0.900 peak=2095 ppm1=2.229 ppm2=4.331

assign ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 81 and name HB2
  )
       ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 2.9 0.6 0.6 volume=2.011 peak=2096 ppm1=2.121 ppm2=4.200

assign ( resid 12 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  )
       ( resid 9 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 106 and name HA
  ) 3.2 0.6 0.6 volume=0.973 peak=2097 ppm1=2.055 ppm2=4.330

assign ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  )
       ( resid 5 and name HA
  or resid 20 and name HA2
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.4 0.7 0.7 volume=0.662 peak=2098 ppm1=1.991 ppm2=4.217

assign ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  )
       ( resid 39 and name HD2
  or resid 39 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 3.5 0.7 0.7 volume=0.560 peak=2099 ppm1=1.995 ppm2=3.633

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.3 0.7 0.7 volume=0.796 peak=2100 ppm1=1.861 ppm2=4.208

assign ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.2 0.6 0.6 volume=1.013 peak=2101 ppm1=1.932 ppm2=4.271

assign ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 92 and name HA
  or resid 106 and name HA
  ) 3.4 0.7 0.7 volume=0.677 peak=2102 ppm1=1.763 ppm2=4.355

assign ( resid 10 and name HB3
  or resid 13 and name HD3
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 104 and name HB2
  or resid 105 and name HB3
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.3 0.7 0.7 volume=0.836 peak=2103 ppm1=1.793 ppm2=4.372

assign ( resid 10 and name HB3
  or resid 13 and name HD3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 104 and name HB2
  or resid 105 and name HB3
  )
       ( resid 3 and name HA
  or resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.2 0.6 0.6 volume=0.968 peak=2104 ppm1=1.814 ppm2=4.286

assign ( resid 31 and name HG2
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 104 and name HB3
  or resid 106 and name HB3
  )
       ( resid 5 and name HA
  or resid 20 and name HA2
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.2 0.6 0.6 volume=1.028 peak=2105 ppm1=1.725 ppm2=4.216

assign ( resid 8 and name HG
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB3
  )
       ( resid 5 and name HA
  or resid 20 and name HA2
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.2 0.6 0.6 volume=0.959 peak=2106 ppm1=1.666 ppm2=4.218

assign ( resid 8 and name HG
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 83 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  )
       ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.4 0.7 0.7 volume=0.692 peak=2107 ppm1=1.652 ppm2=4.209

assign ( resid 9 and name HG12
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.3 0.7 0.7 volume=0.812 peak=2108 ppm1=1.485 ppm2=4.379

assign ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.2 0.6 0.6 volume=1.068 peak=2109 ppm1=1.410 ppm2=4.374

assign ( resid 40 and name HB3
  or resid 87 and name HG3
  or resid 89 and name HG13
  )
       ( resid 3 and name HA
  or resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.3 0.7 0.7 volume=0.895 peak=2110 ppm1=1.383 ppm2=4.286

assign ( resid 22 and name HD1#
  or resid 55 and name HB#
  or resid 59 and name HG12
  )
       ( resid 9 and name HA
  or resid 35 and name HB2
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 86 and name HA
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 106 and name HA
  ) 3.8 0.8 0.8 volume=0.595 peak=2111 ppm1=1.338 ppm2=4.335

assign ( resid 12 and name HG
  or resid 83 and name HG3
  )
       ( resid 3 and name HA
  or resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.4 0.7 0.7 volume=0.698 peak=2112 ppm1=1.280 ppm2=4.280

assign ( resid 9 and name HG13
  or resid 39 and name HB3
  or resid 42 and name HG2
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.2 0.6 0.6 volume=1.064 peak=2113 ppm1=1.124 ppm2=4.304

assign ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.3 0.7 0.7 volume=1.086 peak=2114 ppm1=1.090 ppm2=4.306

assign ( resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  ) 3.6 0.7 0.7 volume=0.814 peak=2115 ppm1=1.068 ppm2=4.251

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  ) 3.8 0.8 0.8 volume=0.735 peak=2116 ppm1=1.035 ppm2=4.250

assign ( resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  )
       ( resid 5 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 79 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.5 0.7 0.7 volume=0.779 peak=2117 ppm1=1.070 ppm2=4.230

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.0 0.6 0.6 volume=4.686 peak=2118 ppm1=0.946 ppm2=4.265

assign ( resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 107 and name HG1#
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.9 0.6 0.6 volume=5.344 peak=2119 ppm1=0.873 ppm2=4.265

assign ( resid 8 and name HD1#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.1 0.6 0.6 volume=3.360 peak=2120 ppm1=0.912 ppm2=4.376

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  )
       ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.1 0.6 0.6 volume=3.463 peak=2121 ppm1=0.947 ppm2=4.202

assign ( resid 8 and name HD1#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  )
       ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.2 0.6 0.6 volume=2.879 peak=2122 ppm1=0.913 ppm2=4.203

assign ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  )
       ( resid 9 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 106 and name HA
  ) 3.2 0.6 0.6 volume=3.191 peak=2123 ppm1=0.843 ppm2=4.324

assign ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.2 0.6 0.6 volume=3.159 peak=2124 ppm1=0.840 ppm2=4.310

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  )
       ( resid 19 and name HA
  or resid 71 and name HA
  ) 3.7 0.7 0.7 volume=0.398 peak=2125 ppm1=1.568 ppm2=4.989

assign ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.8 0.8 0.8 volume=0.359 peak=2126 ppm1=4.072 ppm2=1.572

assign ( resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  ) 3.6 0.7 0.7 volume=0.532 peak=2127 ppm1=2.672 ppm2=1.523

assign ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.7 0.7 0.7 volume=0.392 peak=2128 ppm1=2.733 ppm2=1.483

assign ( resid 29 and name HE3
  or resid 64 and name HB3
  or resid 95 and name HB3
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.5 0.7 0.7 volume=0.540 peak=2129 ppm1=2.790 ppm2=1.500

assign ( resid 29 and name HE3
  or resid 64 and name HB3
  or resid 95 and name HB3
  )
       ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.7 0.7 0.7 volume=0.431 peak=2130 ppm1=2.791 ppm2=1.412

assign ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.6 0.7 0.7 volume=0.517 peak=2131 ppm1=2.879 ppm2=1.415

assign ( resid 10 and name HG3
  or resid 34 and name HB3
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 81 and name HB2
  ) 3.5 0.7 0.7 volume=0.620 peak=2132 ppm1=2.549 ppm2=2.122

assign ( resid 10 and name HG3
  or resid 34 and name HB3
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 83 and name HB2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.6 0.7 0.7 volume=0.488 peak=2133 ppm1=2.545 ppm2=1.961

assign ( resid 10 and name HG3
  or resid 34 and name HB3
  )
       ( resid 10 and name HB3
  or resid 13 and name HD3
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 104 and name HB2
  or resid 105 and name HB3
  ) 3.6 0.7 0.7 volume=0.501 peak=2134 ppm1=2.553 ppm2=1.806

assign ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 23 and name HB2
  or resid 71 and name HB3
  or resid 72 and name HB2
  or resid 98 and name HB2
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 3.6 0.7 0.7 volume=0.479 peak=2135 ppm1=2.619 ppm2=1.986

assign ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  )
       ( resid 10 and name HB3
  or resid 13 and name HD3
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 104 and name HB2
  or resid 105 and name HB3
  ) 3.5 0.7 0.7 volume=0.606 peak=2136 ppm1=2.430 ppm2=1.807

assign ( resid 13 and name HB2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  )
       ( resid 10 and name HB3
  or resid 13 and name HD3
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 104 and name HB2
  or resid 105 and name HB3
  ) 3.5 0.7 0.7 volume=0.614 peak=2137 ppm1=2.329 ppm2=1.806

assign ( resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  )
       ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.0 0.6 0.6 volume=2.921 peak=2138 ppm1=0.968 ppm2=1.997

assign ( resid 9 and name HG13
  or resid 39 and name HB3
  or resid 42 and name HG2
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 2.9 0.6 0.6 volume=1.961 peak=2139 ppm1=1.129 ppm2=1.984

assign ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 89 and name HB
  or resid 102 and name HB3
  )
       ( resid 3 and name HD3
  or resid 3 and name HD2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  ) 3.6 0.7 0.7 volume=0.509 peak=2140 ppm1=1.923 ppm2=3.174

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 13 and name HE3
  or resid 44 and name HD3
  ) 3.6 0.7 0.7 volume=0.501 peak=2141 ppm1=1.859 ppm2=3.067

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 4 and name HB3
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.7 0.7 0.7 volume=0.444 peak=2142 ppm1=1.853 ppm2=3.010

assign ( resid 10 and name HB3
  or resid 13 and name HD3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 104 and name HB2
  or resid 105 and name HB3
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  ) 3.6 0.7 0.7 volume=0.490 peak=2143 ppm1=1.813 ppm2=2.968

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  )
       ( resid 13 and name HE3
  or resid 44 and name HD3
  ) 3.6 0.7 0.7 volume=0.473 peak=2144 ppm1=1.453 ppm2=3.083

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  )
       ( resid 13 and name HE3
  or resid 44 and name HD3
  ) 3.4 0.7 0.7 volume=0.697 peak=2145 ppm1=1.572 ppm2=3.082

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 15 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 3.7 0.7 0.7 volume=0.430 peak=2146 ppm1=1.524 ppm2=3.604

assign ( resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  )
       ( resid 81 and name HN
  ) 3.6 0.7 0.7 volume=0.509 peak=2147 ppm1=2.153 ppm2=8.442

assign ( resid 20 and name HA1
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 83 and name HE3
  or resid 83 and name HE2
  )
       ( resid 23 and name HA
  or resid 68 and name HA
  ) 3.1 0.6 0.6 volume=1.129 peak=2148 ppm1=2.947 ppm2=5.184

assign ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  or resid 42 and name HN
  ) 3.9 0.8 0.8 volume=0.284 peak=2149 ppm1=1.989 ppm2=9.006

assign ( resid 21 and name HD2#
  )
       ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB2
  ) 3.9 0.8 0.8 volume=0.924 peak=2150 ppm1=0.722 ppm2=1.619

assign ( resid 22 and name HD1#
  or resid 55 and name HB#
  or resid 59 and name HG12
  )
       ( resid 5 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.2 0.6 0.6 volume=1.653 peak=2151 ppm1=1.336 ppm2=4.232

assign ( resid 3 and name HN
  or resid 10 and name HN
  or resid 105 and name HN
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 45 and name HG2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 4.5 0.9 0.9 volume=0.407 peak=2152 ppm1=8.338 ppm2=0.823

assign ( resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  )
       ( resid 23 and name HA
  ) 3.8 0.8 0.8 volume=0.383 peak=2153 ppm1=3.201 ppm2=5.162

assign ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  )
       ( resid 19 and name HA
  ) 3.7 0.7 0.7 volume=0.410 peak=2154 ppm1=1.456 ppm2=4.989

assign ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  )
       ( resid 21 and name HA
  ) 4.6 0.9 0.9 volume=0.240 peak=2155 ppm1=1.038 ppm2=5.239

assign ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  )
       ( resid 71 and name HD#
  ) 4.3 0.9 0.9 volume=0.337 peak=2156 ppm1=1.994 ppm2=6.933

assign ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG2
  )
       ( resid 45 and name HG1#
  ) 4.5 0.9 0.9 volume=0.397 peak=2157 ppm1=2.370 ppm2=0.632

assign ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  )
       ( resid 9 and name HG13
  or resid 39 and name HB3
  or resid 40 and name HG2
  or resid 42 and name HG2
  ) 3.9 0.8 0.8 volume=0.288 peak=2158 ppm1=8.889 ppm2=1.117

assign ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 45 and name HG2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 4.8 1.0 1.0 volume=0.278 peak=2159 ppm1=8.890 ppm2=0.819

assign ( resid 4 and name HE1
  or resid 85 and name HN
  or resid 88 and name HN
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  ) 3.7 0.7 0.7 volume=0.396 peak=2160 ppm1=7.793 ppm2=2.741

assign ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  ) 4.3 0.9 0.9 volume=0.482 peak=2161 ppm1=2.871 ppm2=0.877

assign ( resid 10 and name HG3
  or resid 34 and name HB3
  )
       ( resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.3 0.9 0.9 volume=0.522 peak=2162 ppm1=2.553 ppm2=0.882

assign ( resid 10 and name HG3
  or resid 34 and name HB3
  )
       ( resid 12 and name HD1#
  ) 4.5 0.9 0.9 volume=0.387 peak=2163 ppm1=2.555 ppm2=0.613

assign ( resid 10 and name HN
  or resid 14 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  )
       ( resid 4 and name HD2
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 4.0 0.8 0.8 volume=0.316 peak=2164 ppm1=8.371 ppm2=6.902

assign ( resid 24 and name HN
  or resid 40 and name HN
  or resid 42 and name HN
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.7 0.7 0.7 volume=0.406 peak=2165 ppm1=9.011 ppm2=1.987

assign ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 80 and name HA2
  or resid 87 and name HD2
  )
       ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB2
  ) 3.6 0.7 0.7 volume=0.475 peak=2166 ppm1=4.111 ppm2=3.853

assign ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  )
       ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 3.7 0.7 0.7 volume=0.804 peak=2167 ppm1=1.984 ppm2=0.790

assign ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 39 and name HB2
  or resid 59 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  )
       ( resid 9 and name HD1#
  or resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 3.7 0.7 0.7 volume=0.863 peak=2168 ppm1=1.968 ppm2=0.794

assign ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 87 and name HD2
  )
       ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG2
  ) 3.9 0.8 0.8 volume=0.288 peak=2169 ppm1=4.128 ppm2=2.387

assign ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  )
       ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.4 0.7 0.7 volume=0.655 peak=2170 ppm1=2.727 ppm2=2.415

assign ( resid 9 and name HG13
  or resid 39 and name HB3
  or resid 42 and name HG2
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 3.7 0.7 0.7 volume=0.404 peak=2171 ppm1=1.126 ppm2=2.853

assign ( resid 86 and name HN
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 3.9 0.8 0.8 volume=0.286 peak=2172 ppm1=8.832 ppm2=1.857

assign ( resid 43 and name HG1#
  )
       ( resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 4.8 1.0 1.0 volume=0.274 peak=2173 ppm1=0.452 ppm2=2.154

assign ( resid 45 and name HG2#
  )
       ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 4.3 0.9 0.9 volume=0.510 peak=2174 ppm1=0.795 ppm2=1.992

assign ( resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  ) 4.3 0.9 0.9 volume=0.388 peak=2175 ppm1=2.681 ppm2=0.946

assign ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 98 and name HB2
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  ) 3.7 0.7 0.7 volume=0.521 peak=2176 ppm1=2.645 ppm2=1.234

assign ( resid 11 and name HB3
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  )
       ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 3.7 0.7 0.7 volume=0.396 peak=2177 ppm1=2.757 ppm2=1.916

assign ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  )
       ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 3.6 0.7 0.7 volume=0.456 peak=2178 ppm1=2.877 ppm2=1.923

assign ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.7 0.7 0.7 volume=0.426 peak=2179 ppm1=1.880 ppm2=2.873

assign ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  )
       ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HB3
  or resid 92 and name HB2
  or resid 97 and name HG
  or resid 97 and name HB2
  or resid 99 and name HB3
  ) 4.0 0.8 0.8 volume=0.282 peak=2180 ppm1=8.550 ppm2=1.629

assign ( resid 68 and name HN
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 4.1 0.8 0.8 volume=0.302 peak=2181 ppm1=8.166 ppm2=1.086

assign ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  )
       ( resid 22 and name HD1#
  or resid 40 and name HB3
  or resid 87 and name HG3
  or resid 89 and name HG13
  ) 3.6 0.7 0.7 volume=0.607 peak=2182 ppm1=2.957 ppm2=1.379

assign ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.3 0.7 0.7 volume=0.781 peak=2183 ppm1=2.961 ppm2=1.454

assign ( resid 13 and name HE3
  or resid 44 and name HD3
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.5 0.7 0.7 volume=0.582 peak=2184 ppm1=3.079 ppm2=1.455

assign ( resid 3 and name HG2
  or resid 3 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 31 and name HG3
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 83 and name HN
  ) 3.8 0.8 0.8 volume=0.330 peak=2185 ppm1=1.597 ppm2=7.195

assign ( resid 13 and name HG3
  or resid 29 and name HB2
  or resid 32 and name HG13
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 83 and name HN
  ) 4.0 0.8 0.8 volume=0.261 peak=2186 ppm1=1.548 ppm2=7.197

assign ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 83 and name HN
  ) 4.0 0.8 0.8 volume=0.275 peak=2187 ppm1=1.501 ppm2=7.187

assign ( resid 19 and name HB
  )
       ( resid 19 and name HG2#
  or resid 40 and name HG3
  or resid 42 and name HG2
  or resid 83 and name HG2
  ) 3.2 0.6 0.6 volume=1.236 peak=1 ppm1=4.195 ppm2=1.179

assign ( resid 19 and name HB
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 4.7 0.9 0.9 volume=0.291 peak=2 ppm1=4.185 ppm2=0.630

assign ( resid 19 and name HB
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 4.0 0.8 0.8 volume=0.254 peak=3 ppm1=4.190 ppm2=1.510

assign ( resid 19 and name HB
  )
       ( resid 19 and name HA
  or resid 71 and name HA
  ) 3.4 0.7 0.7 volume=0.730 peak=4 ppm1=4.189 ppm2=5.007

assign ( resid 19 and name HB
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.4 0.7 0.7 volume=0.698 peak=5 ppm1=4.189 ppm2=8.113

assign ( resid 19 and name HB
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 101 and name HN
  ) 3.5 0.7 0.7 volume=0.576 peak=6 ppm1=4.181 ppm2=7.991

assign ( resid 76 and name HA
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.1 0.8 0.8 volume=0.620 peak=7 ppm1=3.879 ppm2=0.936

assign ( resid 76 and name HA
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 3.5 0.7 0.7 volume=0.581 peak=8 ppm1=3.875 ppm2=1.775

assign ( resid 76 and name HA
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.8 0.8 0.8 volume=0.358 peak=9 ppm1=3.874 ppm2=1.687

assign ( resid 76 and name HA
  )
       ( resid 13 and name HG3
  or resid 21 and name HG
  or resid 21 and name HB2
  or resid 22 and name HB3
  or resid 29 and name HD2
  or resid 32 and name HG13
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HB2
  ) 3.7 0.7 0.7 volume=0.387 peak=10 ppm1=3.870 ppm2=1.545

assign ( resid 76 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 4.0 0.8 0.8 volume=0.268 peak=11 ppm1=3.867 ppm2=2.137

assign ( resid 76 and name HA
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 44 and name HD2
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.7 0.7 0.7 volume=0.404 peak=12 ppm1=3.868 ppm2=3.164

assign ( resid 76 and name HA
  )
       ( resid 76 and name HN
  ) 3.7 0.7 0.7 volume=0.394 peak=13 ppm1=3.872 ppm2=9.436

assign ( resid 35 and name HB2
  )
       ( resid 36 and name HN
  ) 3.9 0.8 0.8 volume=0.325 peak=14 ppm1=4.303 ppm2=8.707

assign ( resid 35 and name HB2
  )
       ( resid 10 and name HN
  or resid 14 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 106 and name HN
  ) 3.9 0.8 0.8 volume=0.319 peak=15 ppm1=4.293 ppm2=8.366

assign ( resid 35 and name HB3
  )
       ( resid 10 and name HN
  or resid 14 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 106 and name HN
  ) 3.4 0.7 0.7 volume=0.652 peak=16 ppm1=4.059 ppm2=8.366

assign ( resid 35 and name HB2
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 37 and name HN
  or resid 77 and name HN
  or resid 101 and name HN
  ) 4.0 0.8 0.8 volume=0.280 peak=17 ppm1=4.305 ppm2=8.026

assign ( resid 35 and name HB3
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 37 and name HN
  or resid 77 and name HN
  or resid 101 and name HN
  ) 4.0 0.8 0.8 volume=0.274 peak=18 ppm1=4.057 ppm2=8.024

assign ( resid 35 and name HB3
  )
       ( resid 36 and name HN
  ) 4.1 0.8 0.8 volume=0.238 peak=19 ppm1=4.061 ppm2=8.708

assign ( resid 49 and name HA
  )
       ( resid 49 and name HN
  ) 3.7 0.7 0.7 volume=0.407 peak=20 ppm1=3.950 ppm2=9.179

assign ( resid 60 and name HA
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.7 0.7 0.7 volume=0.403 peak=21 ppm1=4.268 ppm2=8.888

assign ( resid 35 and name HB3
  )
       ( resid 7 and name HA
  or resid 35 and name HA
  or resid 62 and name HA
  ) 3.7 0.7 0.7 volume=0.397 peak=22 ppm1=4.069 ppm2=4.641

assign ( resid 35 and name HB2
  )
       ( resid 7 and name HA
  or resid 8 and name HA
  or resid 35 and name HA
  ) 3.5 0.7 0.7 volume=0.593 peak=23 ppm1=4.309 ppm2=4.627

assign ( resid 35 and name HB3
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 56 and name HA
  or resid 59 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.0 0.6 0.6 volume=1.494 peak=24 ppm1=4.063 ppm2=4.313

assign ( resid 35 and name HB2
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.0 0.6 0.6 volume=1.464 peak=25 ppm1=4.312 ppm2=4.075

assign ( resid 35 and name HB2
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 4.0 0.8 0.8 volume=0.331 peak=26 ppm1=4.313 ppm2=1.096

assign ( resid 35 and name HB3
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  ) 4.2 0.8 0.8 volume=0.274 peak=27 ppm1=4.074 ppm2=1.082

assign ( resid 60 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.7 0.7 0.7 volume=1.266 peak=28 ppm1=4.269 ppm2=0.904

assign ( resid 60 and name HA
  )
       ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 4.0 0.8 0.8 volume=0.507 peak=29 ppm1=4.265 ppm2=0.790

assign ( resid 31 and name HA
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.6 0.7 0.7 volume=0.477 peak=30 ppm1=4.286 ppm2=1.586

assign ( resid 60 and name HA
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.8 0.8 0.8 volume=0.365 peak=31 ppm1=4.263 ppm2=1.566

assign ( resid 31 and name HA
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 5 and name HB2
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  ) 3.5 0.7 0.7 volume=0.542 peak=32 ppm1=4.284 ppm2=1.893

assign ( resid 60 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.9 0.8 0.8 volume=0.319 peak=33 ppm1=4.255 ppm2=2.132

assign ( resid 31 and name HA
  or resid 39 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.4 0.7 0.7 volume=0.759 peak=34 ppm1=4.291 ppm2=2.139

assign ( resid 31 and name HA
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.1 0.8 0.8 volume=0.446 peak=35 ppm1=4.289 ppm2=1.029

assign ( resid 60 and name HA
  )
       ( resid 22 and name HD2#
  or resid 29 and name HG2
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 65 and name HG2#
  or resid 70 and name HB#
  ) 4.1 0.8 0.8 volume=0.380 peak=36 ppm1=4.260 ppm2=1.010

assign ( resid 31 and name HA
  )
       ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 3.6 0.7 0.7 volume=0.888 peak=37 ppm1=4.292 ppm2=0.791

assign ( resid 49 and name HA
  )
       ( resid 11 and name HB3
  or resid 29 and name HE3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 64 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  ) 3.8 0.8 0.8 volume=0.384 peak=38 ppm1=3.942 ppm2=2.767

assign ( resid 49 and name HA
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.3 0.7 0.7 volume=0.770 peak=39 ppm1=3.957 ppm2=3.020

assign ( resid 39 and name HA
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  ) 3.4 0.7 0.7 volume=0.756 peak=40 ppm1=4.317 ppm2=9.012

assign ( resid 59 and name HA
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.6 0.7 0.7 volume=0.455 peak=41 ppm1=4.342 ppm2=8.883

assign ( resid 59 and name HA
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  or resid 90 and name HN
  ) 3.9 0.8 0.8 volume=0.317 peak=42 ppm1=4.321 ppm2=8.868

assign ( resid 15 and name HA
  )
       ( resid 47 and name HN
  or resid 86 and name HN
  ) 3.8 0.8 0.8 volume=0.363 peak=43 ppm1=3.693 ppm2=8.812

assign ( resid 1 and name HB2
  or resid 11 and name HA
  or resid 94 and name HB2
  )
       ( resid 11 and name HN
  or resid 89 and name HN
  ) 3.6 0.7 0.7 volume=0.479 peak=44 ppm1=3.840 ppm2=8.755

assign ( resid 37 and name HA
  or resid 65 and name HA
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 4.0 0.8 0.8 volume=0.270 peak=45 ppm1=4.003 ppm2=8.564

assign ( resid 37 and name HA
  or resid 65 and name HA
  )
       ( resid 25 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 63 and name HN
  or resid 67 and name HN
  or resid 81 and name HN
  ) 3.0 0.6 0.6 volume=1.572 peak=46 ppm1=4.017 ppm2=8.445

assign ( resid 15 and name HA
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.4 0.7 0.7 volume=0.695 peak=47 ppm1=3.711 ppm2=8.253

assign ( resid 37 and name HA
  or resid 65 and name HA
  )
       ( resid 30 and name HN
  or resid 37 and name HN
  or resid 77 and name HN
  ) 3.8 0.8 0.8 volume=0.378 peak=48 ppm1=4.023 ppm2=8.037

assign ( resid 50 and name HB3
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 100 and name HE1
  ) 3.6 0.7 0.7 volume=0.480 peak=49 ppm1=3.893 ppm2=7.856

assign ( resid 50 and name HB2
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 100 and name HE1
  ) 3.9 0.8 0.8 volume=0.320 peak=50 ppm1=3.650 ppm2=7.851

assign ( resid 11 and name HA
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 88 and name HN
  or resid 100 and name HE1
  ) 4.0 0.8 0.8 volume=0.275 peak=51 ppm1=3.859 ppm2=7.837

assign ( resid 50 and name HB3
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 62 and name HD21
  or resid 101 and name HE#
  or resid 101 and name HZ
  ) 4.0 0.8 0.8 volume=0.344 peak=52 ppm1=3.886 ppm2=7.337

assign ( resid 50 and name HB2
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 62 and name HD21
  or resid 101 and name HE#
  ) 4.1 0.8 0.8 volume=0.286 peak=53 ppm1=3.635 ppm2=7.360

assign ( resid 107 and name HA
  )
       ( resid 68 and name HD21
  or resid 80 and name HN
  or resid 85 and name HN
  or resid 107 and name HN
  ) 3.6 0.7 0.7 volume=0.455 peak=54 ppm1=4.057 ppm2=7.758

assign ( resid 87 and name HA
  )
       ( resid 48 and name HD21
  or resid 85 and name HN
  or resid 88 and name HN
  ) 3.9 0.8 0.8 volume=0.301 peak=55 ppm1=5.104 ppm2=7.804

assign ( resid 39 and name HA
  )
       ( resid 41 and name HA
  or resid 73 and name HA
  or resid 87 and name HA
  ) 3.6 0.7 0.7 volume=0.494 peak=56 ppm1=4.308 ppm2=5.108

assign ( resid 15 and name HA
  )
       ( resid 10 and name HA
  or resid 19 and name HA
  or resid 36 and name HA
  or resid 46 and name HA
  ) 3.5 0.7 0.7 volume=0.583 peak=57 ppm1=3.703 ppm2=4.965

assign ( resid 50 and name HB2
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 32 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  or resid 103 and name HA
  ) 3.2 0.6 0.6 volume=0.930 peak=58 ppm1=3.631 ppm2=4.248

assign ( resid 2 and name HB2
  or resid 94 and name HB3
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.1 0.6 0.6 volume=1.331 peak=59 ppm1=3.931 ppm2=4.552

assign ( resid 2 and name HB3
  or resid 94 and name HB2
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 16 and name HA2
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.0 0.6 0.6 volume=1.335 peak=60 ppm1=3.868 ppm2=4.545

assign ( resid 1 and name HB3
  or resid 2 and name HB2
  or resid 94 and name HB3
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 2.7 0.5 0.5 volume=2.551 peak=61 ppm1=3.904 ppm2=4.468

assign ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 94 and name HB2
  )
       ( resid 28 and name HA1
  or resid 63 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 84 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 2.8 0.6 0.6 volume=2.042 peak=62 ppm1=3.847 ppm2=4.436

assign ( resid 50 and name HB3
  )
       ( resid 39 and name HD2
  or resid 39 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 2.9 0.6 0.6 volume=1.724 peak=63 ppm1=3.894 ppm2=3.637

assign ( resid 50 and name HB2
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 1 and name HB3
  or resid 2 and name HB3
  or resid 2 and name HB2
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB3
  ) 2.9 0.6 0.6 volume=1.679 peak=64 ppm1=3.632 ppm2=3.892

assign ( resid 50 and name HB2
  )
       ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.7 0.7 0.7 volume=0.412 peak=65 ppm1=3.636 ppm2=2.398

assign ( resid 50 and name HB3
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.7 0.7 0.7 volume=0.419 peak=66 ppm1=3.895 ppm2=2.096

assign ( resid 50 and name HB2
  )
       ( resid 12 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 40 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.7 0.7 0.7 volume=0.407 peak=67 ppm1=3.630 ppm2=2.016

assign ( resid 15 and name HA
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 56 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.6 0.7 0.7 volume=0.482 peak=68 ppm1=3.705 ppm2=1.988

assign ( resid 37 and name HA
  or resid 65 and name HA
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.4 0.7 0.7 volume=0.707 peak=69 ppm1=3.998 ppm2=2.005

assign ( resid 15 and name HA
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 106 and name HB2
  ) 3.6 0.7 0.7 volume=0.472 peak=70 ppm1=3.707 ppm2=1.856

assign ( resid 15 and name HA
  )
       ( resid 3 and name HG2
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG12
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  ) 3.8 0.8 0.8 volume=0.332 peak=71 ppm1=3.699 ppm2=1.623

assign ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 94 and name HB2
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.8 0.8 0.8 volume=0.370 peak=72 ppm1=3.852 ppm2=1.587

assign ( resid 11 and name HA
  or resid 94 and name HB2
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 4.0 0.8 0.8 volume=0.271 peak=73 ppm1=3.831 ppm2=1.485

assign ( resid 37 and name HA
  or resid 65 and name HA
  )
       ( resid 8 and name HG
  or resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 4.0 0.8 0.8 volume=0.264 peak=74 ppm1=4.026 ppm2=1.681

assign ( resid 37 and name HA
  or resid 65 and name HA
  )
       ( resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB2
  or resid 102 and name HG2
  or resid 102 and name HG3
  ) 3.9 0.8 0.8 volume=0.320 peak=75 ppm1=4.025 ppm2=2.181

assign ( resid 50 and name HB3
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.9 0.8 0.8 volume=0.324 peak=76 ppm1=3.889 ppm2=2.428

assign ( resid 50 and name HB3
  )
       ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.8 0.8 0.8 volume=0.359 peak=77 ppm1=3.914 ppm2=2.398

assign ( resid 11 and name HA
  )
       ( resid 13 and name HB2
  or resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 4.0 0.8 0.8 volume=0.277 peak=78 ppm1=3.853 ppm2=2.368

assign ( resid 15 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 4.0 0.8 0.8 volume=0.285 peak=79 ppm1=3.707 ppm2=2.160

assign ( resid 50 and name HB2
  )
       ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.9 0.8 0.8 volume=0.314 peak=80 ppm1=3.614 ppm2=2.417

assign ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 94 and name HB2
  )
       ( resid 11 and name HB2
  or resid 20 and name HA1
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 64 and name HB2
  ) 3.8 0.8 0.8 volume=0.372 peak=81 ppm1=3.841 ppm2=2.903

assign ( resid 87 and name HA
  )
       ( resid 7 and name HB3
  or resid 10 and name HG3
  or resid 23 and name HB2
  or resid 34 and name HB3
  or resid 40 and name HE2
  or resid 72 and name HB2
  ) 3.9 0.8 0.8 volume=0.315 peak=82 ppm1=5.096 ppm2=2.581

assign ( resid 87 and name HA
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 3.8 0.8 0.8 volume=0.376 peak=83 ppm1=5.104 ppm2=2.439

assign ( resid 87 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.1 0.6 0.6 volume=1.215 peak=84 ppm1=5.094 ppm2=2.158

assign ( resid 87 and name HA
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.6 0.7 0.7 volume=0.534 peak=85 ppm1=5.093 ppm2=1.974

assign ( resid 87 and name HA
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 106 and name HB2
  ) 3.7 0.7 0.7 volume=0.398 peak=86 ppm1=5.105 ppm2=1.853

assign ( resid 87 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.5 0.9 0.9 volume=0.387 peak=87 ppm1=5.101 ppm2=0.909

assign ( resid 87 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.5 0.9 0.9 volume=0.400 peak=88 ppm1=5.081 ppm2=0.912

assign ( resid 87 and name HA
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 4.7 0.9 0.9 volume=0.310 peak=89 ppm1=5.109 ppm2=0.631

assign ( resid 39 and name HA
  )
       ( resid 9 and name HG13
  or resid 19 and name HG2#
  or resid 39 and name HB3
  or resid 42 and name HG2
  ) 3.7 0.7 0.7 volume=0.510 peak=90 ppm1=4.310 ppm2=1.151

assign ( resid 59 and name HA
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  ) 3.4 0.7 0.7 volume=0.988 peak=91 ppm1=4.343 ppm2=1.083

assign ( resid 37 and name HA
  or resid 65 and name HA
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  ) 3.2 0.6 0.6 volume=1.447 peak=92 ppm1=4.010 ppm2=1.082

assign ( resid 65 and name HA
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  or resid 70 and name HB#
  ) 3.7 0.7 0.7 volume=0.888 peak=93 ppm1=3.996 ppm2=0.980

assign ( resid 1 and name HB2
  or resid 1 and name HB3
  or resid 2 and name HB3
  or resid 2 and name HB2
  or resid 94 and name HB3
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.9 0.8 0.8 volume=0.851 peak=94 ppm1=3.893 ppm2=0.889

assign ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 94 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD1#
  or resid 97 and name HD2#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.6 0.7 0.7 volume=1.457 peak=95 ppm1=3.843 ppm2=0.884

assign ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 94 and name HB2
  )
       ( resid 21 and name HD2#
  or resid 42 and name HG3
  or resid 60 and name HD1#
  or resid 90 and name HD1#
  ) 4.1 0.8 0.8 volume=0.452 peak=96 ppm1=3.847 ppm2=0.752

assign ( resid 50 and name HB3
  )
       ( resid 12 and name HD1#
  or resid 45 and name HG1#
  ) 4.3 0.9 0.9 volume=0.538 peak=97 ppm1=3.896 ppm2=0.648

assign ( resid 50 and name HB2
  )
       ( resid 12 and name HD1#
  or resid 45 and name HG1#
  ) 4.0 0.8 0.8 volume=0.753 peak=98 ppm1=3.641 ppm2=0.652

assign ( resid 59 and name HA
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 59 and name HD1#
  ) 4.6 0.9 0.9 volume=0.336 peak=99 ppm1=4.333 ppm2=0.593

assign ( resid 37 and name HA
  or resid 65 and name HA
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  or resid 83 and name HG3
  ) 3.4 0.7 0.7 volume=0.773 peak=100 ppm1=4.027 ppm2=1.263

assign ( resid 87 and name HA
  )
       ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.9 0.8 0.8 volume=0.302 peak=101 ppm1=5.108 ppm2=1.409

assign ( resid 32 and name HA
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.9 0.8 0.8 volume=0.303 peak=102 ppm1=4.214 ppm2=1.586

assign ( resid 43 and name HA
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 22 and name HB3
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  ) 3.7 0.7 0.7 volume=0.410 peak=103 ppm1=3.626 ppm2=1.555

assign ( resid 43 and name HA
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  ) 3.7 0.7 0.7 volume=0.426 peak=104 ppm1=3.601 ppm2=1.558

assign ( resid 74 and name HA
  )
       ( resid 22 and name HD1#
  or resid 29 and name HD3
  or resid 40 and name HB3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  ) 3.9 0.8 0.8 volume=0.342 peak=105 ppm1=3.804 ppm2=1.381

assign ( resid 74 and name HA
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 40 and name HG3
  or resid 59 and name HG13
  or resid 83 and name HG2
  ) 3.7 0.7 0.7 volume=0.446 peak=106 ppm1=3.808 ppm2=1.231

assign ( resid 74 and name HA
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 3.7 0.7 0.7 volume=0.481 peak=107 ppm1=3.798 ppm2=1.104

assign ( resid 17 and name HA
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG1#
  ) 3.1 0.6 0.6 volume=3.085 peak=108 ppm1=4.262 ppm2=0.959

assign ( resid 32 and name HA
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG2#
  ) 3.5 0.7 0.7 volume=1.588 peak=109 ppm1=4.212 ppm2=0.940

assign ( resid 67 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.2 0.6 0.6 volume=2.958 peak=110 ppm1=4.403 ppm2=0.921

assign ( resid 67 and name HA
  )
       ( resid 21 and name HD2#
  or resid 90 and name HD1#
  ) 4.3 0.9 0.9 volume=0.481 peak=111 ppm1=4.413 ppm2=0.730

assign ( resid 67 and name HA
  )
       ( resid 21 and name HD2#
  or resid 90 and name HD1#
  ) 4.6 0.9 0.9 volume=0.352 peak=112 ppm1=4.384 ppm2=0.729

assign ( resid 67 and name HA
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 4.7 0.9 0.9 volume=0.305 peak=113 ppm1=4.395 ppm2=0.602

assign ( resid 67 and name HA
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 59 and name HD1#
  ) 4.8 1.0 1.0 volume=0.278 peak=114 ppm1=4.423 ppm2=0.585

assign ( resid 43 and name HA
  )
       ( resid 43 and name HG1#
  ) 4.1 0.8 0.8 volume=0.636 peak=115 ppm1=3.607 ppm2=0.467

assign ( resid 43 and name HA
  )
       ( resid 43 and name HG2#
  ) 4.1 0.8 0.8 volume=0.675 peak=116 ppm1=3.612 ppm2=-0.109

assign ( resid 67 and name HA
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  ) 4.2 0.8 0.8 volume=0.256 peak=117 ppm1=4.405 ppm2=1.082

assign ( resid 17 and name HA
  or resid 77 and name HA
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.6 0.7 0.7 volume=0.530 peak=118 ppm1=4.267 ppm2=3.156

assign ( resid 32 and name HA
  )
       ( resid 3 and name HD3
  or resid 32 and name HB
  or resid 44 and name HD3
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.8 0.8 0.8 volume=0.337 peak=119 ppm1=4.221 ppm2=3.130

assign ( resid 77 and name HA
  )
       ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 71 and name HB3
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 3.7 0.7 0.7 volume=0.413 peak=120 ppm1=4.279 ppm2=2.663

assign ( resid 17 and name HA
  or resid 77 and name HA
  )
       ( resid 17 and name HB
  or resid 54 and name HB2
  or resid 75 and name HB3
  or resid 75 and name HB2
  or resid 102 and name HG2
  ) 3.0 0.6 0.6 volume=1.403 peak=121 ppm1=4.263 ppm2=2.256

assign ( resid 67 and name HA
  )
       ( resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 102 and name HG3
  ) 3.0 0.6 0.6 volume=1.583 peak=122 ppm1=4.406 ppm2=2.174

assign ( resid 32 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.6 0.7 0.7 volume=0.496 peak=123 ppm1=4.205 ppm2=2.141

assign ( resid 39 and name HA
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 3.4 0.7 0.7 volume=0.639 peak=124 ppm1=4.307 ppm2=1.996

assign ( resid 59 and name HA
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.4 0.7 0.7 volume=0.754 peak=125 ppm1=4.347 ppm2=1.970

assign ( resid 39 and name HA
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 3.8 0.8 0.8 volume=0.366 peak=126 ppm1=4.314 ppm2=1.768

assign ( resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 94 and name HB2
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 91 and name HB3
  or resid 95 and name HB3
  ) 3.6 0.7 0.7 volume=0.528 peak=127 ppm1=3.856 ppm2=2.747

assign ( resid 74 and name HA
  )
       ( resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 3.8 0.8 0.8 volume=0.370 peak=128 ppm1=3.821 ppm2=3.448

assign ( resid 74 and name HA
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.8 0.8 0.8 volume=0.378 peak=129 ppm1=3.795 ppm2=3.353

assign ( resid 43 and name HA
  )
       ( resid 4 and name HD2
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 3.7 0.7 0.7 volume=0.496 peak=130 ppm1=3.598 ppm2=6.897

assign ( resid 43 and name HA
  )
       ( resid 44 and name HN
  or resid 79 and name HN
  or resid 84 and name HN
  or resid 88 and name HE
  or resid 91 and name HD21
  or resid 95 and name HD22
  ) 3.5 0.7 0.7 volume=0.614 peak=131 ppm1=3.623 ppm2=7.603

assign ( resid 43 and name HA
  )
       ( resid 44 and name HN
  or resid 79 and name HN
  or resid 84 and name HN
  or resid 88 and name HE
  or resid 91 and name HD21
  or resid 95 and name HD22
  ) 3.3 0.7 0.7 volume=0.808 peak=132 ppm1=3.604 ppm2=7.600

assign ( resid 43 and name HA
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.9 0.8 0.8 volume=0.297 peak=133 ppm1=3.606 ppm2=8.135

assign ( resid 74 and name HA
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 4.1 0.8 0.8 volume=0.238 peak=134 ppm1=3.807 ppm2=8.125

assign ( resid 77 and name HA
  )
       ( resid 18 and name HE21
  or resid 68 and name HD21
  or resid 80 and name HN
  or resid 107 and name HN
  ) 3.9 0.8 0.8 volume=0.288 peak=135 ppm1=4.260 ppm2=7.728

assign ( resid 17 and name HA
  or resid 77 and name HA
  )
       ( resid 30 and name HN
  or resid 37 and name HN
  or resid 77 and name HN
  ) 3.9 0.8 0.8 volume=0.300 peak=136 ppm1=4.266 ppm2=8.060

assign ( resid 17 and name HA
  or resid 77 and name HA
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.5 0.7 0.7 volume=0.619 peak=137 ppm1=4.268 ppm2=8.213

assign ( resid 67 and name HA
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.6 0.7 0.7 volume=0.532 peak=138 ppm1=4.399 ppm2=8.484

assign ( resid 67 and name HA
  )
       ( resid 6 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 3.6 0.7 0.7 volume=0.533 peak=139 ppm1=4.408 ppm2=8.178

assign ( resid 32 and name HA
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 3.8 0.8 0.8 volume=0.357 peak=140 ppm1=4.207 ppm2=8.622

assign ( resid 17 and name HA
  or resid 77 and name HA
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 3.9 0.8 0.8 volume=0.315 peak=141 ppm1=4.260 ppm2=8.604

assign ( resid 37 and name HA
  or resid 65 and name HA
  )
       ( resid 66 and name HN
  or resid 74 and name HN
  ) 3.0 0.6 0.6 volume=1.476 peak=142 ppm1=4.001 ppm2=9.073

assign ( resid 77 and name HA
  )
       ( resid 82 and name HN
  ) 3.9 0.8 0.8 volume=0.314 peak=143 ppm1=4.274 ppm2=9.254

assign ( resid 74 and name HA
  )
       ( resid 40 and name HN
  or resid 66 and name HN
  or resid 74 and name HN
  ) 4.0 0.8 0.8 volume=0.257 peak=144 ppm1=3.812 ppm2=9.047

assign ( resid 9 and name HA
  )
       ( resid 7 and name HN
  or resid 10 and name HN
  or resid 26 and name HN
  or resid 35 and name HN
  or resid 105 and name HN
  ) 2.8 0.6 0.6 volume=2.351 peak=145 ppm1=4.319 ppm2=8.324

assign ( resid 26 and name HA
  )
       ( resid 7 and name HN
  or resid 10 and name HN
  or resid 16 and name HN
  or resid 26 and name HN
  or resid 100 and name HN
  or resid 105 and name HN
  ) 3.6 0.7 0.7 volume=0.512 peak=146 ppm1=4.058 ppm2=8.297

assign ( resid 19 and name HA
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.5 0.7 0.7 volume=0.631 peak=147 ppm1=4.991 ppm2=8.128

assign ( resid 19 and name HA
  )
       ( resid 8 and name HN
  or resid 20 and name HN
  or resid 64 and name HD21
  or resid 101 and name HN
  ) 3.3 0.7 0.7 volume=0.796 peak=148 ppm1=4.996 ppm2=7.977

assign ( resid 26 and name HA
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 4.0 0.8 0.8 volume=0.285 peak=149 ppm1=4.080 ppm2=7.193

assign ( resid 26 and name HA
  )
       ( resid 27 and name HN
  or resid 36 and name HD#
  or resid 57 and name HD21
  or resid 83 and name HN
  ) 4.0 0.8 0.8 volume=0.287 peak=150 ppm1=4.051 ppm2=7.180

assign ( resid 19 and name HA
  )
       ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 102 and name HA
  ) 3.4 0.7 0.7 volume=0.668 peak=151 ppm1=5.002 ppm2=4.198

assign ( resid 19 and name HA
  )
       ( resid 23 and name HA
  or resid 44 and name HA
  ) 3.4 0.7 0.7 volume=0.640 peak=152 ppm1=4.998 ppm2=5.143

assign ( resid 26 and name HA
  )
       ( resid 6 and name HB2
  or resid 26 and name HB2
  or resid 33 and name HB2
  or resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  or resid 82 and name HA
  ) 3.5 0.7 0.7 volume=0.567 peak=153 ppm1=4.075 ppm2=3.277

assign ( resid 26 and name HA
  )
       ( resid 26 and name HB3
  or resid 29 and name HE3
  or resid 64 and name HB3
  or resid 71 and name HB2
  or resid 91 and name HB2
  or resid 95 and name HB2
  or resid 95 and name HB3
  ) 3.4 0.7 0.7 volume=0.649 peak=154 ppm1=4.065 ppm2=2.814

assign ( resid 9 and name HA
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 3.3 0.7 0.7 volume=0.859 peak=155 ppm1=4.321 ppm2=1.787

assign ( resid 9 and name HA
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.9 0.8 0.8 volume=0.288 peak=156 ppm1=4.326 ppm2=1.966

assign ( resid 19 and name HA
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 4.0 0.8 0.8 volume=0.279 peak=157 ppm1=4.987 ppm2=1.594

assign ( resid 19 and name HA
  )
       ( resid 19 and name HG2#
  or resid 40 and name HG3
  or resid 42 and name HG2
  or resid 83 and name HG2
  ) 3.4 0.7 0.7 volume=0.879 peak=158 ppm1=4.992 ppm2=1.178

assign ( resid 19 and name HA
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 4.1 0.8 0.8 volume=0.233 peak=159 ppm1=4.992 ppm2=1.456

assign ( resid 26 and name HA
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 44 and name HG3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.8 0.8 0.8 volume=0.359 peak=160 ppm1=4.067 ppm2=1.435

assign ( resid 26 and name HA
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.4 0.9 0.9 volume=0.313 peak=161 ppm1=4.058 ppm2=1.030

assign ( resid 9 and name HA
  )
       ( resid 9 and name HG13
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HG2
  or resid 42 and name HG2
  ) 3.6 0.7 0.7 volume=0.533 peak=162 ppm1=4.322 ppm2=1.129

assign ( resid 9 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD1#
  or resid 97 and name HD2#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.4 0.7 0.7 volume=2.043 peak=163 ppm1=4.316 ppm2=0.879

assign ( resid 89 and name HA
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.8 0.8 0.8 volume=0.361 peak=164 ppm1=4.371 ppm2=1.481

assign ( resid 9 and name HA
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.5 0.7 0.7 volume=0.569 peak=165 ppm1=4.321 ppm2=1.478

assign ( resid 50 and name HA
  )
       ( resid 12 and name HD1#
  or resid 45 and name HG1#
  ) 4.3 0.9 0.9 volume=0.499 peak=166 ppm1=4.255 ppm2=0.650

assign ( resid 89 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.5 0.7 0.7 volume=1.638 peak=167 ppm1=4.372 ppm2=0.915

assign ( resid 58 and name HA
  )
       ( resid 21 and name HB3
  or resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 40 and name HD3
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.0 0.8 0.8 volume=0.430 peak=168 ppm1=4.236 ppm2=1.052

assign ( resid 24 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.1 0.8 0.8 volume=0.673 peak=169 ppm1=4.120 ppm2=0.916

assign ( resid 47 and name HA
  or resid 53 and name HA
  or resid 88 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.5 0.9 0.9 volume=0.399 peak=170 ppm1=4.056 ppm2=0.913

assign ( resid 88 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.7 0.9 0.9 volume=0.318 peak=171 ppm1=4.034 ppm2=0.900

assign ( resid 78 and name HA
  )
       ( resid 3 and name HG2
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG12
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  ) 3.2 0.6 0.6 volume=0.919 peak=172 ppm1=3.848 ppm2=1.622

assign ( resid 78 and name HA
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.5 0.7 0.7 volume=0.572 peak=173 ppm1=3.853 ppm2=1.476

assign ( resid 50 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 87 and name HB3
  or resid 107 and name HB
  ) 3.9 0.8 0.8 volume=0.337 peak=174 ppm1=4.239 ppm2=2.103

assign ( resid 24 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 31 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 107 and name HB
  ) 2.8 0.6 0.6 volume=2.138 peak=175 ppm1=4.120 ppm2=2.110

assign ( resid 47 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 2.9 0.6 0.6 volume=1.723 peak=176 ppm1=4.089 ppm2=2.092

assign ( resid 47 and name HA
  or resid 88 and name HA
  )
       ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 2.9 0.6 0.6 volume=2.004 peak=177 ppm1=4.069 ppm2=2.079

assign ( resid 47 and name HA
  or resid 88 and name HA
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.4 0.7 0.7 volume=0.724 peak=178 ppm1=4.066 ppm2=1.967

assign ( resid 78 and name HA
  )
       ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.6 0.7 0.7 volume=0.462 peak=179 ppm1=3.848 ppm2=2.076

assign ( resid 24 and name HA
  )
       ( resid 10 and name HG3
  or resid 27 and name HB3
  or resid 33 and name HB3
  or resid 34 and name HB3
  or resid 57 and name HB3
  ) 3.5 0.7 0.7 volume=0.609 peak=180 ppm1=4.120 ppm2=2.516

assign ( resid 75 and name HA
  )
       ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 69 and name HB2
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.7 0.7 0.7 volume=0.443 peak=181 ppm1=4.412 ppm2=2.409

assign ( resid 50 and name HA
  )
       ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.9 0.8 0.8 volume=0.313 peak=182 ppm1=4.235 ppm2=2.373

assign ( resid 24 and name HA
  )
       ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.1 0.6 0.6 volume=1.114 peak=183 ppm1=4.115 ppm2=2.373

assign ( resid 47 and name HA
  or resid 88 and name HA
  )
       ( resid 13 and name HB2
  or resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  ) 3.2 0.6 0.6 volume=1.002 peak=184 ppm1=4.063 ppm2=2.353

assign ( resid 75 and name HA
  )
       ( resid 17 and name HB
  or resid 54 and name HB2
  or resid 75 and name HB3
  or resid 75 and name HB2
  ) 3.3 0.7 0.7 volume=0.890 peak=185 ppm1=4.405 ppm2=2.274

assign ( resid 24 and name HA
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 20 and name HA1
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  ) 3.6 0.7 0.7 volume=0.530 peak=186 ppm1=4.115 ppm2=2.957

assign ( resid 50 and name HA
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 1 and name HB3
  or resid 2 and name HB3
  or resid 2 and name HB2
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 94 and name HB3
  ) 3.2 0.6 0.6 volume=1.035 peak=187 ppm1=4.248 ppm2=3.895

assign ( resid 50 and name HA
  )
       ( resid 39 and name HD2
  or resid 39 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 3.2 0.6 0.6 volume=0.991 peak=188 ppm1=4.246 ppm2=3.634

assign ( resid 89 and name HA
  )
       ( resid 10 and name HA
  or resid 36 and name HA
  or resid 46 and name HA
  ) 3.7 0.7 0.7 volume=0.436 peak=189 ppm1=4.366 ppm2=4.939

assign ( resid 58 and name HA
  )
       ( resid 22 and name HA
  ) 3.8 0.8 0.8 volume=0.338 peak=190 ppm1=4.227 ppm2=6.040

assign ( resid 50 and name HA
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 62 and name HD21
  or resid 101 and name HE#
  ) 3.8 0.8 0.8 volume=0.514 peak=191 ppm1=4.243 ppm2=7.345

assign ( resid 47 and name HA
  or resid 53 and name HA
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 62 and name HD21
  or resid 101 and name HE#
  or resid 101 and name HZ
  ) 4.0 0.8 0.8 volume=0.337 peak=192 ppm1=4.052 ppm2=7.333

assign ( resid 24 and name HA
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 3.8 0.8 0.8 volume=0.412 peak=193 ppm1=4.128 ppm2=7.194

assign ( resid 24 and name HA
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  or resid 42 and name HN
  ) 3.4 0.7 0.7 volume=0.738 peak=194 ppm1=4.123 ppm2=9.000

assign ( resid 89 and name HA
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.3 0.7 0.7 volume=0.867 peak=195 ppm1=4.376 ppm2=8.885

assign ( resid 58 and name HA
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  or resid 90 and name HN
  ) 3.3 0.7 0.7 volume=0.799 peak=196 ppm1=4.229 ppm2=8.878

assign ( resid 47 and name HA
  or resid 88 and name HA
  )
       ( resid 47 and name HN
  or resid 86 and name HN
  ) 3.4 0.7 0.7 volume=0.673 peak=197 ppm1=4.074 ppm2=8.810

assign ( resid 89 and name HA
  )
       ( resid 11 and name HN
  or resid 89 and name HN
  ) 3.7 0.7 0.7 volume=0.389 peak=198 ppm1=4.371 ppm2=8.751

assign ( resid 58 and name HA
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 3.7 0.7 0.7 volume=0.425 peak=199 ppm1=4.238 ppm2=8.559

assign ( resid 9 and name HA
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.5 0.7 0.7 volume=0.598 peak=200 ppm1=4.319 ppm2=8.542

assign ( resid 78 and name HA
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.5 0.7 0.7 volume=0.549 peak=201 ppm1=3.843 ppm2=8.208

assign ( resid 75 and name HA
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.7 0.7 0.7 volume=0.415 peak=202 ppm1=4.398 ppm2=8.129

assign ( resid 50 and name HA
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 100 and name HE1
  ) 3.5 0.7 0.7 volume=0.617 peak=203 ppm1=4.239 ppm2=7.852

assign ( resid 47 and name HA
  or resid 88 and name HA
  )
       ( resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 85 and name HN
  or resid 88 and name HN
  ) 3.9 0.8 0.8 volume=0.285 peak=204 ppm1=4.077 ppm2=7.815

assign ( resid 47 and name HA
  or resid 88 and name HA
  )
       ( resid 48 and name HD21
  or resid 85 and name HN
  or resid 88 and name HN
  ) 3.5 0.7 0.7 volume=0.560 peak=205 ppm1=4.057 ppm2=7.806

assign ( resid 78 and name HA
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 44 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  ) 4.0 0.8 0.8 volume=0.256 peak=206 ppm1=3.842 ppm2=7.638

assign ( resid 88 and name HA
  )
       ( resid 11 and name HN
  or resid 36 and name HN
  or resid 89 and name HN
  ) 4.7 0.9 0.9 volume=0.105 peak=207 ppm1=4.044 ppm2=8.745

assign ( resid 86 and name HA
  )
       ( resid 47 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  ) 3.7 0.7 0.7 volume=0.399 peak=208 ppm1=4.363 ppm2=8.839

assign ( resid 45 and name HA
  )
       ( resid 46 and name HN
  ) 3.3 0.7 0.7 volume=0.815 peak=209 ppm1=5.263 ppm2=9.743

assign ( resid 73 and name HA
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  or resid 74 and name HN
  ) 3.4 0.7 0.7 volume=0.696 peak=210 ppm1=5.101 ppm2=9.026

assign ( resid 23 and name HA
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  or resid 42 and name HN
  ) 3.3 0.7 0.7 volume=0.871 peak=211 ppm1=5.168 ppm2=9.000

assign ( resid 46 and name HA
  )
       ( resid 47 and name HN
  or resid 86 and name HN
  ) 3.7 0.7 0.7 volume=0.443 peak=212 ppm1=4.967 ppm2=8.808

assign ( resid 23 and name HA
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.6 0.7 0.7 volume=0.526 peak=213 ppm1=5.167 ppm2=8.468

assign ( resid 46 and name HA
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.6 0.7 0.7 volume=0.486 peak=214 ppm1=4.970 ppm2=8.250

assign ( resid 36 and name HA
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 37 and name HN
  or resid 77 and name HN
  or resid 101 and name HN
  ) 3.5 0.7 0.7 volume=0.562 peak=215 ppm1=4.946 ppm2=8.024

assign ( resid 45 and name HA
  )
       ( resid 6 and name HN
  or resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.7 0.7 0.7 volume=0.392 peak=216 ppm1=5.268 ppm2=8.154

assign ( resid 42 and name HA
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.4 0.7 0.7 volume=0.740 peak=217 ppm1=3.712 ppm2=8.135

assign ( resid 25 and name HA
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 81 and name HN
  or resid 106 and name HN
  ) 3.3 0.7 0.7 volume=0.911 peak=218 ppm1=4.292 ppm2=8.412

assign ( resid 13 and name HA
  or resid 86 and name HA
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.2 0.6 0.6 volume=1.064 peak=219 ppm1=4.374 ppm2=8.373

assign ( resid 13 and name HA
  or resid 86 and name HA
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.6 0.7 0.7 volume=0.507 peak=220 ppm1=4.374 ppm2=8.549

assign ( resid 25 and name HA
  )
       ( resid 7 and name HN
  or resid 10 and name HN
  or resid 16 and name HN
  or resid 26 and name HN
  or resid 100 and name HN
  or resid 105 and name HN
  ) 3.7 0.7 0.7 volume=0.398 peak=221 ppm1=4.302 ppm2=8.296

assign ( resid 94 and name HA
  )
       ( resid 6 and name HN
  or resid 16 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 4.2 0.8 0.8 volume=0.197 peak=222 ppm1=4.403 ppm2=8.222

assign ( resid 33 and name HA
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  ) 3.6 0.7 0.7 volume=0.497 peak=223 ppm1=4.863 ppm2=7.663

assign ( resid 36 and name HA
  )
       ( resid 27 and name HN
  or resid 36 and name HD#
  ) 3.9 0.8 0.8 volume=0.422 peak=224 ppm1=4.944 ppm2=7.152

assign ( resid 101 and name HA
  )
       ( resid 6 and name HD#
  or resid 51 and name HE#
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 74 and name HD1
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 3.3 0.7 0.7 volume=0.990 peak=225 ppm1=4.561 ppm2=7.236

assign ( resid 42 and name HA
  )
       ( resid 19 and name HA
  or resid 64 and name HA
  or resid 71 and name HA
  ) 3.6 0.7 0.7 volume=0.460 peak=226 ppm1=3.719 ppm2=5.019

assign ( resid 73 and name HA
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 56 and name HA
  or resid 59 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  or resid 106 and name HA
  ) 3.5 0.7 0.7 volume=0.619 peak=227 ppm1=5.097 ppm2=4.320

assign ( resid 2 and name HA
  )
       ( resid 1 and name HB3
  or resid 2 and name HB2
  or resid 31 and name HD3
  or resid 49 and name HA
  or resid 50 and name HB3
  or resid 93 and name HA1
  or resid 94 and name HB3
  ) 2.8 0.6 0.6 volume=2.425 peak=228 ppm1=4.548 ppm2=3.929

assign ( resid 1 and name HA
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 1 and name HB3
  or resid 2 and name HB3
  or resid 2 and name HB2
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB3
  ) 2.6 0.5 0.5 volume=3.898 peak=229 ppm1=4.477 ppm2=3.892

assign ( resid 94 and name HA
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 1 and name HB3
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB3
  or resid 94 and name HB2
  ) 2.7 0.5 0.5 volume=2.552 peak=230 ppm1=4.423 ppm2=3.879

assign ( resid 101 and name HA
  )
       ( resid 3 and name HD3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 2.8 0.6 0.6 volume=2.164 peak=231 ppm1=4.560 ppm2=3.134

assign ( resid 101 and name HA
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 2.7 0.5 0.5 volume=2.612 peak=232 ppm1=4.559 ppm2=3.023

assign ( resid 46 and name HA
  )
       ( resid 12 and name HA
  or resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 3.4 0.7 0.7 volume=0.699 peak=233 ppm1=4.956 ppm2=3.716

assign ( resid 23 and name HA
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 3.3 0.7 0.7 volume=0.857 peak=234 ppm1=5.171 ppm2=3.473

assign ( resid 73 and name HA
  )
       ( resid 73 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.7 0.7 0.7 volume=0.439 peak=235 ppm1=5.095 ppm2=3.396

assign ( resid 36 and name HA
  )
       ( resid 26 and name HB2
  or resid 33 and name HB2
  or resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  or resid 74 and name HB3
  ) 3.4 0.7 0.7 volume=0.640 peak=236 ppm1=4.940 ppm2=3.305

assign ( resid 33 and name HA
  )
       ( resid 26 and name HB2
  or resid 33 and name HB2
  or resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  or resid 82 and name HA
  ) 3.2 0.6 0.6 volume=1.046 peak=237 ppm1=4.878 ppm2=3.280

assign ( resid 46 and name HA
  )
       ( resid 6 and name HB2
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 82 and name HA
  ) 3.7 0.7 0.7 volume=0.439 peak=238 ppm1=4.964 ppm2=3.220

assign ( resid 45 and name HA
  )
       ( resid 12 and name HA
  or resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 3.8 0.8 0.8 volume=0.374 peak=239 ppm1=5.272 ppm2=3.713

assign ( resid 45 and name HA
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 92 and name HA
  or resid 106 and name HA
  ) 3.9 0.8 0.8 volume=0.302 peak=240 ppm1=5.267 ppm2=4.377

assign ( resid 73 and name HA
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.8 0.8 0.8 volume=0.373 peak=241 ppm1=5.096 ppm2=3.148

assign ( resid 23 and name HA
  )
       ( resid 29 and name HE3
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 64 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB2
  or resid 95 and name HB3
  ) 3.9 0.8 0.8 volume=0.326 peak=242 ppm1=5.155 ppm2=2.788

assign ( resid 36 and name HA
  )
       ( resid 11 and name HB3
  or resid 29 and name HE3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  ) 3.8 0.8 0.8 volume=0.377 peak=243 ppm1=4.934 ppm2=2.762

assign ( resid 45 and name HA
  )
       ( resid 11 and name HB3
  or resid 29 and name HE3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 91 and name HB3
  or resid 95 and name HB3
  ) 4.0 0.8 0.8 volume=0.271 peak=244 ppm1=5.256 ppm2=2.750

assign ( resid 23 and name HA
  )
       ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 23 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 71 and name HB3
  or resid 72 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 3.6 0.7 0.7 volume=0.534 peak=245 ppm1=5.170 ppm2=2.635

assign ( resid 72 and name HA
  )
       ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 23 and name HB2
  or resid 40 and name HE2
  or resid 58 and name HB2
  or resid 71 and name HB3
  or resid 72 and name HB2
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 98 and name HB2
  ) 3.9 0.8 0.8 volume=0.293 peak=246 ppm1=5.368 ppm2=2.625

assign ( resid 33 and name HA
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 27 and name HB3
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 57 and name HB3
  or resid 69 and name HB2
  ) 3.3 0.7 0.7 volume=0.855 peak=247 ppm1=4.871 ppm2=2.475

assign ( resid 46 and name HA
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 3.6 0.7 0.7 volume=0.487 peak=248 ppm1=4.954 ppm2=2.439

assign ( resid 45 and name HA
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.5 0.7 0.7 volume=0.595 peak=249 ppm1=5.262 ppm2=2.425

assign ( resid 86 and name HA
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB3
  ) 4.0 0.8 0.8 volume=0.282 peak=250 ppm1=4.386 ppm2=2.738

assign ( resid 58 and name HA
  )
       ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 71 and name HB3
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 4.0 0.8 0.8 volume=0.272 peak=251 ppm1=4.231 ppm2=2.660

assign ( resid 25 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.2 0.6 0.6 volume=1.128 peak=252 ppm1=4.295 ppm2=2.098

assign ( resid 25 and name HA
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.1 0.6 0.6 volume=1.293 peak=253 ppm1=4.298 ppm2=2.000

assign ( resid 53 and name HA
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 106 and name HB2
  ) 2.7 0.5 0.5 volume=2.944 peak=254 ppm1=4.040 ppm2=1.859

assign ( resid 13 and name HA
  or resid 86 and name HA
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 106 and name HB2
  ) 3.1 0.6 0.6 volume=1.262 peak=255 ppm1=4.383 ppm2=1.860

assign ( resid 53 and name HA
  )
       ( resid 3 and name HB3
  or resid 8 and name HB2
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 103 and name HB3
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  or resid 106 and name HB3
  ) 3.3 0.7 0.7 volume=0.798 peak=256 ppm1=4.038 ppm2=1.726

assign ( resid 25 and name HA
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HG
  or resid 83 and name HB3
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.3 0.7 0.7 volume=0.886 peak=257 ppm1=4.299 ppm2=1.709

assign ( resid 94 and name HA
  )
       ( resid 3 and name HG2
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG12
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  ) 3.8 0.8 0.8 volume=0.357 peak=258 ppm1=4.417 ppm2=1.623

assign ( resid 25 and name HA
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.6 0.7 0.7 volume=0.506 peak=259 ppm1=4.292 ppm2=1.600

assign ( resid 13 and name HA
  or resid 86 and name HA
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.5 0.7 0.7 volume=0.620 peak=260 ppm1=4.379 ppm2=1.565

assign ( resid 42 and name HA
  )
       ( resid 13 and name HG3
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.5 0.7 0.7 volume=0.634 peak=261 ppm1=3.730 ppm2=1.532

assign ( resid 53 and name HA
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.1 0.6 0.6 volume=1.285 peak=262 ppm1=4.044 ppm2=1.508

assign ( resid 25 and name HA
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.5 0.7 0.7 volume=0.629 peak=263 ppm1=4.289 ppm2=1.502

assign ( resid 47 and name HA
  or resid 88 and name HA
  )
       ( resid 22 and name HD1#
  or resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 4.0 0.8 0.8 volume=0.278 peak=264 ppm1=4.044 ppm2=1.402

assign ( resid 50 and name HA
  )
       ( resid 12 and name HG
  or resid 22 and name HD1#
  or resid 40 and name HB3
  or resid 55 and name HB#
  or resid 59 and name HG12
  ) 3.4 0.7 0.7 volume=0.950 peak=265 ppm1=4.237 ppm2=1.348

assign ( resid 58 and name HA
  )
       ( resid 12 and name HG
  or resid 22 and name HD1#
  or resid 40 and name HB3
  or resid 55 and name HB#
  or resid 59 and name HG12
  ) 4.2 0.8 0.8 volume=0.274 peak=266 ppm1=4.240 ppm2=1.334

assign ( resid 42 and name HA
  )
       ( resid 19 and name HG2#
  or resid 40 and name HG3
  or resid 42 and name HG2
  ) 4.1 0.8 0.8 volume=0.304 peak=267 ppm1=3.729 ppm2=1.169

assign ( resid 94 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.4 0.9 0.9 volume=0.459 peak=268 ppm1=4.418 ppm2=0.906

assign ( resid 40 and name HA
  )
       ( resid 22 and name HD1#
  or resid 29 and name HD3
  or resid 40 and name HB3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  ) 3.6 0.7 0.7 volume=0.516 peak=269 ppm1=4.806 ppm2=1.382

assign ( resid 40 and name HA
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 40 and name HG3
  or resid 59 and name HG13
  or resid 83 and name HG2
  ) 3.9 0.8 0.8 volume=0.377 peak=270 ppm1=4.815 ppm2=1.240

assign ( resid 40 and name HA
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 3.6 0.7 0.7 volume=0.629 peak=271 ppm1=4.812 ppm2=1.105

assign ( resid 33 and name HA
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 107 and name HG2#
  ) 4.5 0.9 0.9 volume=0.309 peak=272 ppm1=4.882 ppm2=0.955

assign ( resid 23 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.8 0.8 0.8 volume=1.001 peak=273 ppm1=5.163 ppm2=0.919

assign ( resid 45 and name HA
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 3.7 0.7 0.7 volume=0.894 peak=274 ppm1=5.272 ppm2=0.801

assign ( resid 45 and name HA
  )
       ( resid 12 and name HD1#
  or resid 45 and name HG1#
  ) 4.6 0.9 0.9 volume=0.356 peak=275 ppm1=5.267 ppm2=0.643

assign ( resid 42 and name HA
  )
       ( resid 43 and name HG2#
  ) 4.7 0.9 0.9 volume=0.299 peak=276 ppm1=3.711 ppm2=-0.109

assign ( resid 71 and name HA
  )
       ( resid 43 and name HG2#
  ) 4.3 0.9 0.9 volume=0.523 peak=277 ppm1=5.009 ppm2=-0.109

assign ( resid 34 and name HA
  or resid 63 and name HA
  )
       ( resid 22 and name HD2#
  or resid 29 and name HG2
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.0 0.8 0.8 volume=0.434 peak=278 ppm1=4.500 ppm2=1.013

assign ( resid 3 and name HA
  or resid 27 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.1 0.8 0.8 volume=0.728 peak=279 ppm1=4.274 ppm2=0.907

assign ( resid 3 and name HA
  or resid 5 and name HA
  or resid 99 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.4 0.9 0.9 volume=0.459 peak=280 ppm1=4.222 ppm2=0.915

assign ( resid 63 and name HA
  or resid 84 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.3 0.7 0.7 volume=2.615 peak=281 ppm1=4.466 ppm2=0.900

assign ( resid 48 and name HA
  or resid 84 and name HA
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 4.5 0.9 0.9 volume=0.397 peak=282 ppm1=4.473 ppm2=0.632

assign ( resid 12 and name HA
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 3.9 0.8 0.8 volume=0.930 peak=283 ppm1=3.751 ppm2=0.632

assign ( resid 54 and name HA
  or resid 106 and name HA
  )
       ( resid 17 and name HB
  or resid 54 and name HB2
  or resid 75 and name HB3
  or resid 75 and name HB2
  or resid 87 and name HB2
  or resid 102 and name HG2
  ) 3.2 0.6 0.6 volume=1.006 peak=284 ppm1=4.329 ppm2=2.250

assign ( resid 3 and name HA
  or resid 27 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  )
       ( resid 37 and name HB
  or resid 54 and name HB2
  or resid 67 and name HB
  or resid 87 and name HB2
  or resid 102 and name HG2
  or resid 102 and name HG3
  ) 3.0 0.6 0.6 volume=1.465 peak=285 ppm1=4.227 ppm2=2.212

assign ( resid 81 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.5 0.7 0.7 volume=0.649 peak=286 ppm1=4.186 ppm2=2.154

assign ( resid 3 and name HA
  or resid 27 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 31 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 107 and name HB
  ) 4.0 0.8 0.8 volume=0.285 peak=287 ppm1=4.272 ppm2=2.113

assign ( resid 54 and name HA
  or resid 106 and name HA
  )
       ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 25 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.3 0.7 0.7 volume=0.878 peak=288 ppm1=4.343 ppm2=2.060

assign ( resid 3 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.0 0.6 0.6 volume=1.511 peak=289 ppm1=4.225 ppm2=1.998

assign ( resid 106 and name HA
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 106 and name HB2
  ) 3.3 0.7 0.7 volume=0.786 peak=290 ppm1=4.357 ppm2=1.859

assign ( resid 81 and name HA
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 3.5 0.7 0.7 volume=0.588 peak=291 ppm1=4.185 ppm2=1.780

assign ( resid 27 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 2.4 0.5 0.5 volume=5.144 peak=292 ppm1=4.282 ppm2=1.771

assign ( resid 3 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  )
       ( resid 3 and name HB3
  or resid 8 and name HB2
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 2.7 0.5 0.5 volume=2.656 peak=293 ppm1=4.226 ppm2=1.736

assign ( resid 27 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 2.8 0.6 0.6 volume=2.070 peak=294 ppm1=4.283 ppm2=1.589

assign ( resid 81 and name HA
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 60 and name HG12
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.1 0.6 0.6 volume=1.300 peak=295 ppm1=4.181 ppm2=1.519

assign ( resid 3 and name HA
  or resid 5 and name HA
  or resid 99 and name HA
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 2.8 0.6 0.6 volume=2.431 peak=296 ppm1=4.226 ppm2=1.502

assign ( resid 54 and name HA
  or resid 106 and name HA
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.8 0.8 0.8 volume=0.361 peak=297 ppm1=4.354 ppm2=1.463

assign ( resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 2.9 0.6 0.6 volume=1.762 peak=298 ppm1=4.294 ppm2=1.449

assign ( resid 4 and name HA
  or resid 100 and name HA
  )
       ( resid 3 and name HB3
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.7 0.7 0.7 volume=0.396 peak=299 ppm1=4.558 ppm2=1.737

assign ( resid 34 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 31 and name HG2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.1 0.6 0.6 volume=1.159 peak=300 ppm1=4.468 ppm2=1.746

assign ( resid 34 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  )
       ( resid 3 and name HB3
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.1 0.6 0.6 volume=1.199 peak=301 ppm1=4.488 ppm2=1.740

assign ( resid 34 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  )
       ( resid 3 and name HG2
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG12
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  ) 3.2 0.6 0.6 volume=1.096 peak=302 ppm1=4.472 ppm2=1.619

assign ( resid 100 and name HA
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.8 0.8 0.8 volume=0.348 peak=303 ppm1=4.540 ppm2=1.503

assign ( resid 34 and name HA
  or resid 63 and name HA
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 4.0 0.8 0.8 volume=0.275 peak=304 ppm1=4.471 ppm2=1.507

assign ( resid 56 and name HA
  or resid 83 and name HA
  )
       ( resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 40 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 2.9 0.6 0.6 volume=1.716 peak=305 ppm1=4.280 ppm2=2.009

assign ( resid 27 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 106 and name HB2
  ) 3.5 0.7 0.7 volume=0.558 peak=306 ppm1=4.276 ppm2=1.866

assign ( resid 3 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  )
       ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 3.8 0.8 0.8 volume=0.371 peak=307 ppm1=4.217 ppm2=1.918

assign ( resid 76 and name HA
  )
       ( resid 25 and name HN
  or resid 38 and name HN
  or resid 63 and name HN
  or resid 81 and name HN
  ) 3.9 0.8 0.8 volume=0.298 peak=308 ppm1=3.870 ppm2=8.440

assign ( resid 76 and name HA
  )
       ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 3.5 0.7 0.7 volume=0.625 peak=309 ppm1=3.875 ppm2=2.674

assign ( resid 31 and name HA
  )
       ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 4.2 0.8 0.8 volume=0.191 peak=310 ppm1=4.288 ppm2=1.406

assign ( resid 31 and name HA
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 4.1 0.8 0.8 volume=0.238 peak=311 ppm1=4.295 ppm2=8.885

assign ( resid 50 and name HB3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 3.9 0.8 0.8 volume=0.316 peak=312 ppm1=3.892 ppm2=1.996

assign ( resid 77 and name HA
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 4.0 0.8 0.8 volume=0.253 peak=313 ppm1=4.253 ppm2=1.581

assign ( resid 74 and name HA
  )
       ( resid 12 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 40 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.9 0.8 0.8 volume=0.309 peak=314 ppm1=3.806 ppm2=2.030

assign ( resid 74 and name HA
  )
       ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 71 and name HB3
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 4.1 0.8 0.8 volume=0.221 peak=315 ppm1=3.816 ppm2=2.655

assign ( resid 26 and name HA
  )
       ( resid 21 and name HD2#
  or resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  or resid 90 and name HD1#
  ) 4.8 1.0 1.0 volume=0.186 peak=316 ppm1=4.056 ppm2=0.768

assign ( resid 24 and name HA
  )
       ( resid 23 and name HA
  or resid 44 and name HA
  or resid 68 and name HA
  ) 4.2 0.8 0.8 volume=0.191 peak=317 ppm1=4.120 ppm2=5.182

assign ( resid 46 and name HA
  )
       ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 4.1 0.8 0.8 volume=0.228 peak=318 ppm1=4.957 ppm2=2.078

assign ( resid 46 and name HA
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 106 and name HB2
  ) 4.0 0.8 0.8 volume=0.258 peak=319 ppm1=4.954 ppm2=1.850

assign ( resid 42 and name HA
  )
       ( resid 21 and name HD2#
  or resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  or resid 90 and name HD1#
  ) 4.7 0.9 0.9 volume=0.203 peak=320 ppm1=3.709 ppm2=0.774

assign ( resid 72 and name HA
  )
       ( resid 12 and name HN
  or resid 73 and name HN
  ) 3.4 0.7 0.7 volume=0.691 peak=321 ppm1=5.365 ppm2=9.564

assign ( resid 72 and name HA
  )
       ( resid 22 and name HN
  or resid 72 and name HN
  ) 4.2 0.8 0.8 volume=0.197 peak=322 ppm1=5.388 ppm2=9.330

assign ( resid 72 and name HA
  )
       ( resid 68 and name HD22
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  ) 4.1 0.8 0.8 volume=0.268 peak=323 ppm1=5.393 ppm2=6.985

assign ( resid 72 and name HA
  )
       ( resid 41 and name HA
  or resid 64 and name HA
  or resid 73 and name HA
  or resid 87 and name HA
  ) 4.1 0.8 0.8 volume=0.230 peak=324 ppm1=5.383 ppm2=5.080

assign ( resid 86 and name HA
  )
       ( resid 19 and name HB
  or resid 24 and name HA
  or resid 52 and name HA2
  or resid 81 and name HA
  or resid 87 and name HD2
  ) 3.8 0.8 0.8 volume=0.356 peak=325 ppm1=4.356 ppm2=4.163

assign ( resid 13 and name HA
  or resid 86 and name HA
  )
       ( resid 12 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 3.5 0.7 0.7 volume=0.549 peak=326 ppm1=4.361 ppm2=3.751

assign ( resid 13 and name HA
  or resid 86 and name HA
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 44 and name HD2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  ) 4.0 0.8 0.8 volume=0.248 peak=327 ppm1=4.375 ppm2=3.172

assign ( resid 13 and name HA
  or resid 86 and name HA
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 57 and name HB3
  or resid 69 and name HB2
  ) 4.0 0.8 0.8 volume=0.261 peak=328 ppm1=4.378 ppm2=2.467

assign ( resid 86 and name HA
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  ) 4.1 0.8 0.8 volume=0.239 peak=329 ppm1=4.349 ppm2=2.452

assign ( resid 13 and name HA
  or resid 86 and name HA
  )
       ( resid 13 and name HB2
  or resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  ) 3.8 0.8 0.8 volume=0.354 peak=330 ppm1=4.377 ppm2=2.343

assign ( resid 13 and name HA
  or resid 86 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.8 0.8 0.8 volume=0.396 peak=331 ppm1=4.372 ppm2=2.136

assign ( resid 86 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 12 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 4.2 0.8 0.8 volume=0.193 peak=332 ppm1=4.392 ppm2=2.085

assign ( resid 13 and name HA
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.7 0.7 0.7 volume=0.392 peak=333 ppm1=4.399 ppm2=1.978

assign ( resid 81 and name HA
  )
       ( resid 25 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 63 and name HN
  or resid 67 and name HN
  or resid 81 and name HN
  ) 3.5 0.7 0.7 volume=0.595 peak=334 ppm1=4.191 ppm2=8.441

assign ( resid 48 and name HA
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 4.1 0.8 0.8 volume=0.236 peak=335 ppm1=4.467 ppm2=8.399

assign ( resid 71 and name HA
  )
       ( resid 22 and name HN
  or resid 72 and name HN
  ) 3.5 0.7 0.7 volume=0.574 peak=336 ppm1=5.016 ppm2=9.333

assign ( resid 48 and name HA
  )
       ( resid 49 and name HN
  ) 3.9 0.8 0.8 volume=0.313 peak=337 ppm1=4.477 ppm2=9.169

assign ( resid 81 and name HA
  )
       ( resid 82 and name HN
  ) 3.8 0.8 0.8 volume=0.354 peak=338 ppm1=4.190 ppm2=9.257

assign ( resid 71 and name HA
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 4.1 0.8 0.8 volume=0.225 peak=339 ppm1=5.004 ppm2=8.126

assign ( resid 3 and name HA
  or resid 27 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  )
       ( resid 8 and name HN
  or resid 28 and name HN
  or resid 52 and name HN
  or resid 64 and name HD21
  ) 3.2 0.6 0.6 volume=0.982 peak=340 ppm1=4.261 ppm2=7.915

assign ( resid 106 and name HA
  )
       ( resid 18 and name HE21
  or resid 68 and name HD21
  or resid 80 and name HN
  or resid 107 and name HN
  ) 2.8 0.6 0.6 volume=2.079 peak=341 ppm1=4.354 ppm2=7.739

assign ( resid 4 and name HA
  or resid 100 and name HA
  )
       ( resid 14 and name HE22
  or resid 71 and name HD#
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  ) 4.1 0.8 0.8 volume=0.304 peak=342 ppm1=4.551 ppm2=6.961

assign ( resid 34 and name HA
  or resid 63 and name HA
  )
       ( resid 4 and name HD2
  or resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HD#
  or resid 72 and name HE#
  or resid 91 and name HD22
  or resid 95 and name HD21
  or resid 100 and name HD2
  ) 4.2 0.8 0.8 volume=0.252 peak=343 ppm1=4.502 ppm2=6.940

assign ( resid 63 and name HA
  or resid 84 and name HA
  )
       ( resid 4 and name HD2
  or resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 3.8 0.8 0.8 volume=0.435 peak=344 ppm1=4.460 ppm2=6.923

assign ( resid 54 and name HA
  or resid 106 and name HA
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 62 and name HD21
  or resid 71 and name HE#
  or resid 74 and name HH2
  or resid 101 and name HZ
  ) 3.9 0.8 0.8 volume=0.366 peak=345 ppm1=4.333 ppm2=7.318

assign ( resid 3 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  )
       ( resid 6 and name HD#
  or resid 51 and name HE#
  or resid 71 and name HE#
  or resid 74 and name HZ3
  or resid 74 and name HD1
  or resid 74 and name HH2
  or resid 101 and name HD#
  ) 4.2 0.8 0.8 volume=0.288 peak=346 ppm1=4.226 ppm2=7.259

assign ( resid 63 and name HA
  or resid 84 and name HA
  )
       ( resid 27 and name HN
  or resid 51 and name HE#
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 3.9 0.8 0.8 volume=0.344 peak=347 ppm1=4.462 ppm2=7.201

assign ( resid 106 and name HA
  )
       ( resid 27 and name HN
  or resid 51 and name HE#
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 4.0 0.8 0.8 volume=0.298 peak=348 ppm1=4.345 ppm2=7.197

assign ( resid 3 and name HA
  or resid 27 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  )
       ( resid 27 and name HN
  or resid 36 and name HD#
  or resid 57 and name HD21
  or resid 83 and name HN
  ) 3.6 0.7 0.7 volume=0.585 peak=349 ppm1=4.267 ppm2=7.184

assign ( resid 34 and name HA
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  ) 3.8 0.8 0.8 volume=0.367 peak=350 ppm1=4.506 ppm2=7.644

assign ( resid 54 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  ) 3.9 0.8 0.8 volume=0.319 peak=351 ppm1=4.321 ppm2=7.645

assign ( resid 63 and name HA
  or resid 84 and name HA
  )
       ( resid 29 and name HN
  or resid 44 and name HN
  or resid 74 and name HZ2
  or resid 84 and name HN
  or resid 88 and name HE
  or resid 91 and name HD21
  or resid 95 and name HD22
  ) 3.5 0.7 0.7 volume=0.595 peak=352 ppm1=4.464 ppm2=7.577

assign ( resid 34 and name HA
  or resid 63 and name HA
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.1 0.6 0.6 volume=1.189 peak=353 ppm1=4.501 ppm2=8.483

assign ( resid 69 and name HA
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 54 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.9 0.8 0.8 volume=0.302 peak=354 ppm1=4.530 ppm2=8.489

assign ( resid 3 and name HA
  or resid 27 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.8 0.8 0.8 volume=0.347 peak=355 ppm1=4.256 ppm2=8.250

assign ( resid 27 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.8 0.8 0.8 volume=0.357 peak=356 ppm1=4.281 ppm2=8.232

assign ( resid 69 and name HA
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.2 0.6 0.6 volume=0.928 peak=357 ppm1=4.539 ppm2=8.230

assign ( resid 69 and name HA
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.2 0.6 0.6 volume=0.967 peak=358 ppm1=4.521 ppm2=8.230

assign ( resid 18 and name HA
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 2.9 0.6 0.6 volume=1.856 peak=359 ppm1=4.378 ppm2=8.112

assign ( resid 18 and name HA
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 3.7 0.7 0.7 volume=0.424 peak=360 ppm1=4.373 ppm2=8.613

assign ( resid 38 and name HA
  )
       ( resid 25 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 63 and name HN
  or resid 67 and name HN
  or resid 81 and name HN
  ) 3.3 0.7 0.7 volume=0.828 peak=361 ppm1=4.283 ppm2=8.444

assign ( resid 12 and name HA
  )
       ( resid 12 and name HN
  ) 3.5 0.7 0.7 volume=0.614 peak=362 ppm1=3.764 ppm2=9.514

assign ( resid 48 and name HA
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.3 0.7 0.7 volume=0.864 peak=363 ppm1=4.497 ppm2=2.880

assign ( resid 81 and name HA
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 20 and name HA1
  or resid 27 and name HB2
  or resid 42 and name HE2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.9 0.8 0.8 volume=0.319 peak=364 ppm1=4.187 ppm2=2.970

assign ( resid 81 and name HA
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 107 and name HG2#
  ) 4.7 0.9 0.9 volume=0.249 peak=365 ppm1=4.185 ppm2=0.954

assign ( resid 71 and name HA
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.7 0.7 0.7 volume=0.404 peak=366 ppm1=5.017 ppm2=1.504

assign ( resid 34 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  )
       ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 2.9 0.6 0.6 volume=1.790 peak=367 ppm1=4.469 ppm2=2.684

assign ( resid 71 and name HA
  )
       ( resid 12 and name HA
  or resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 3.6 0.7 0.7 volume=0.472 peak=368 ppm1=5.008 ppm2=3.739

assign ( resid 71 and name HA
  )
       ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 23 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 71 and name HB3
  or resid 72 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 3.7 0.7 0.7 volume=0.407 peak=369 ppm1=5.004 ppm2=2.639

assign ( resid 71 and name HA
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 4.0 0.8 0.8 volume=0.248 peak=370 ppm1=5.014 ppm2=2.855

assign ( resid 27 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 44 and name HD2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 2.9 0.6 0.6 volume=1.740 peak=371 ppm1=4.278 ppm2=3.169

assign ( resid 3 and name HA
  or resid 5 and name HA
  or resid 27 and name HA
  or resid 99 and name HA
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.2 0.6 0.6 volume=1.015 peak=372 ppm1=4.228 ppm2=3.150

assign ( resid 54 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.6 0.7 0.7 volume=0.497 peak=373 ppm1=4.307 ppm2=3.018

assign ( resid 3 and name HA
  or resid 102 and name HA
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.5 0.7 0.7 volume=0.634 peak=374 ppm1=4.216 ppm2=3.018

assign ( resid 27 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.3 0.7 0.7 volume=0.778 peak=375 ppm1=4.277 ppm2=3.005

assign ( resid 27 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 20 and name HA1
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 3.5 0.7 0.7 volume=0.538 peak=376 ppm1=4.257 ppm2=2.954

assign ( resid 3 and name HA
  or resid 27 and name HA
  or resid 99 and name HA
  )
       ( resid 10 and name HG3
  or resid 27 and name HB3
  or resid 34 and name HB3
  or resid 57 and name HB3
  ) 3.8 0.8 0.8 volume=0.371 peak=377 ppm1=4.251 ppm2=2.529

assign ( resid 27 and name HA
  or resid 96 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  )
       ( resid 27 and name HB3
  or resid 33 and name HB3
  or resid 34 and name HB3
  or resid 57 and name HB3
  ) 3.7 0.7 0.7 volume=0.425 peak=378 ppm1=4.277 ppm2=2.506

assign ( resid 54 and name HA
  or resid 106 and name HA
  )
       ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.1 0.6 0.6 volume=1.212 peak=379 ppm1=4.327 ppm2=2.387

assign ( resid 34 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  )
       ( resid 10 and name HG3
  or resid 34 and name HB3
  or resid 40 and name HE2
  ) 3.4 0.7 0.7 volume=0.713 peak=380 ppm1=4.483 ppm2=2.556

assign ( resid 34 and name HA
  or resid 63 and name HA
  )
       ( resid 10 and name HG3
  or resid 27 and name HB3
  or resid 34 and name HB3
  ) 3.5 0.7 0.7 volume=0.554 peak=381 ppm1=4.504 ppm2=2.543

assign ( resid 100 and name HA
  )
       ( resid 4 and name HB3
  or resid 6 and name HB3
  or resid 13 and name HE3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 2.4 0.5 0.5 volume=5.115 peak=382 ppm1=4.543 ppm2=3.026

assign ( resid 48 and name HA
  or resid 84 and name HA
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 2.9 0.6 0.6 volume=1.982 peak=383 ppm1=4.474 ppm2=3.019

assign ( resid 69 and name HA
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 4.0 0.8 0.8 volume=0.807 peak=384 ppm1=4.532 ppm2=0.607

assign ( resid 29 and name HA
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.0 0.8 0.8 volume=0.535 peak=385 ppm1=4.084 ppm2=1.037

assign ( resid 29 and name HA
  )
       ( resid 3 and name HG2
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.7 0.7 0.7 volume=0.426 peak=386 ppm1=4.081 ppm2=1.602

assign ( resid 69 and name HA
  )
       ( resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 102 and name HG3
  ) 3.7 0.7 0.7 volume=0.447 peak=387 ppm1=4.526 ppm2=2.171

assign ( resid 38 and name HA
  )
       ( resid 39 and name HD2
  or resid 39 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 3.0 0.6 0.6 volume=1.604 peak=388 ppm1=4.286 ppm2=3.652

assign ( resid 29 and name HA
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 37 and name HN
  or resid 101 and name HN
  ) 3.2 0.6 0.6 volume=0.996 peak=389 ppm1=4.074 ppm2=8.015

assign ( resid 29 and name HA
  )
       ( resid 29 and name HN
  or resid 74 and name HZ2
  or resid 84 and name HN
  or resid 91 and name HD21
  ) 3.7 0.7 0.7 volume=0.428 peak=390 ppm1=4.078 ppm2=7.550

assign ( resid 30 and name HA
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 37 and name HN
  or resid 77 and name HN
  or resid 101 and name HN
  ) 3.9 0.8 0.8 volume=0.321 peak=391 ppm1=5.214 ppm2=8.018

assign ( resid 29 and name HA
  )
       ( resid 10 and name HA
  or resid 36 and name HA
  or resid 46 and name HA
  ) 3.8 0.8 0.8 volume=0.375 peak=392 ppm1=4.084 ppm2=4.947

assign ( resid 30 and name HA
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 24 and name HA
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 52 and name HA2
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 87 and name HD2
  or resid 88 and name HA
  ) 3.4 0.7 0.7 volume=0.644 peak=393 ppm1=5.216 ppm2=4.088

assign ( resid 30 and name HA
  )
       ( resid 1 and name HB3
  or resid 2 and name HB2
  or resid 31 and name HD3
  or resid 49 and name HA
  or resid 93 and name HA2
  or resid 93 and name HA1
  or resid 94 and name HB3
  ) 3.5 0.7 0.7 volume=0.624 peak=394 ppm1=5.213 ppm2=3.938

assign ( resid 92 and name HA
  or resid 97 and name HA
  )
       ( resid 3 and name HG2
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  ) 2.4 0.5 0.5 volume=5.230 peak=395 ppm1=4.319 ppm2=1.611

assign ( resid 92 and name HA
  or resid 97 and name HA
  )
       ( resid 8 and name HD2#
  or resid 9 and name HG2#
  or resid 9 and name HD1#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  or resid 107 and name HG1#
  ) 2.9 0.6 0.6 volume=5.373 peak=396 ppm1=4.325 ppm2=0.860

assign ( resid 30 and name HA
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 44 and name HD2
  or resid 66 and name HA1
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 4.0 0.8 0.8 volume=0.275 peak=397 ppm1=5.219 ppm2=3.166

assign ( resid 30 and name HA
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  ) 4.2 0.8 0.8 volume=0.189 peak=398 ppm1=5.231 ppm2=3.491

assign ( resid 30 and name HA
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 4.0 0.8 0.8 volume=0.269 peak=399 ppm1=5.233 ppm2=1.588

assign ( resid 29 and name HA
  )
       ( resid 29 and name HG3
  ) 3.8 0.8 0.8 volume=0.363 peak=400 ppm1=4.059 ppm2=0.405

assign ( resid 56 and name HA
  or resid 83 and name HA
  or resid 97 and name HA
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 88 and name HN
  or resid 100 and name HE1
  ) 3.9 0.8 0.8 volume=0.302 peak=401 ppm1=4.301 ppm2=7.832

assign ( resid 56 and name HA
  or resid 97 and name HA
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 44 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  ) 3.5 0.7 0.7 volume=0.538 peak=402 ppm1=4.281 ppm2=7.642

assign ( resid 92 and name HA
  or resid 97 and name HA
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.5 0.7 0.7 volume=0.583 peak=403 ppm1=4.320 ppm2=8.229

assign ( resid 41 and name HA
  )
       ( resid 42 and name HN
  ) 3.4 0.7 0.7 volume=0.661 peak=404 ppm1=5.072 ppm2=8.952

assign ( resid 10 and name HA
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  or resid 90 and name HN
  ) 3.8 0.8 0.8 volume=0.341 peak=405 ppm1=4.938 ppm2=8.875

assign ( resid 10 and name HA
  )
       ( resid 11 and name HN
  or resid 89 and name HN
  ) 3.6 0.7 0.7 volume=0.529 peak=406 ppm1=4.937 ppm2=8.765

assign ( resid 8 and name HA
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 21 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.7 0.7 0.7 volume=0.415 peak=407 ppm1=4.576 ppm2=8.538

assign ( resid 7 and name HA
  )
       ( resid 8 and name HN
  or resid 28 and name HN
  or resid 52 and name HN
  or resid 64 and name HD21
  ) 2.8 0.6 0.6 volume=2.213 peak=408 ppm1=4.605 ppm2=7.932

assign ( resid 41 and name HA
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 44 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  ) 3.8 0.8 0.8 volume=0.333 peak=409 ppm1=5.091 ppm2=7.643

assign ( resid 55 and name HA
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 62 and name HD21
  or resid 74 and name HH2
  or resid 101 and name HZ
  ) 3.5 0.7 0.7 volume=0.676 peak=410 ppm1=4.063 ppm2=7.320

assign ( resid 55 and name HA
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 88 and name HN
  or resid 100 and name HE1
  ) 4.0 0.8 0.8 volume=0.262 peak=411 ppm1=4.065 ppm2=7.831

assign ( resid 90 and name HA
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.6 0.7 0.7 volume=0.509 peak=412 ppm1=4.379 ppm2=8.885

assign ( resid 10 and name HA
  )
       ( resid 7 and name HN
  or resid 10 and name HN
  or resid 26 and name HN
  or resid 105 and name HN
  ) 4.1 0.8 0.8 volume=0.229 peak=413 ppm1=4.944 ppm2=8.315

assign ( resid 10 and name HA
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 92 and name HA
  or resid 106 and name HA
  ) 3.4 0.7 0.7 volume=0.639 peak=414 ppm1=4.934 ppm2=4.376

assign ( resid 14 and name HA
  )
       ( resid 15 and name HD3
  or resid 39 and name HD2
  or resid 39 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 3.4 0.7 0.7 volume=0.739 peak=415 ppm1=4.368 ppm2=3.607

assign ( resid 14 and name HA
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 24 and name HA
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 87 and name HD2
  or resid 88 and name HA
  ) 3.3 0.7 0.7 volume=0.865 peak=416 ppm1=4.369 ppm2=4.086

assign ( resid 14 and name HA
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  ) 3.6 0.7 0.7 volume=0.485 peak=417 ppm1=4.354 ppm2=2.450

assign ( resid 7 and name HA
  )
       ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 23 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 71 and name HB3
  or resid 72 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 2.8 0.6 0.6 volume=2.470 peak=418 ppm1=4.600 ppm2=2.647

assign ( resid 98 and name HA
  )
       ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 71 and name HB3
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 2.6 0.5 0.5 volume=3.707 peak=419 ppm1=4.553 ppm2=2.661

assign ( resid 55 and name HA
  )
       ( resid 12 and name HG
  or resid 22 and name HD1#
  or resid 40 and name HB3
  or resid 55 and name HB#
  or resid 59 and name HG12
  ) 2.8 0.6 0.6 volume=3.199 peak=420 ppm1=4.061 ppm2=1.343

assign ( resid 10 and name HA
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.7 0.7 0.7 volume=0.404 peak=421 ppm1=4.942 ppm2=1.963

assign ( resid 41 and name HA
  )
       ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 3.4 0.7 0.7 volume=0.654 peak=422 ppm1=5.069 ppm2=1.922

assign ( resid 10 and name HA
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 104 and name HB2
  or resid 105 and name HB2
  or resid 105 and name HB3
  ) 3.6 0.7 0.7 volume=0.468 peak=423 ppm1=4.935 ppm2=1.794

assign ( resid 41 and name HA
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 3.5 0.7 0.7 volume=0.555 peak=424 ppm1=5.071 ppm2=1.788

assign ( resid 10 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.1 0.8 0.8 volume=0.655 peak=425 ppm1=4.941 ppm2=0.912

assign ( resid 10 and name HA
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 4.0 0.8 0.8 volume=0.254 peak=426 ppm1=4.924 ppm2=1.507

assign ( resid 8 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.8 0.8 0.8 volume=1.067 peak=427 ppm1=4.572 ppm2=0.917

assign ( resid 90 and name HA
  )
       ( resid 8 and name HD2#
  or resid 9 and name HG2#
  or resid 9 and name HD1#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD1#
  or resid 97 and name HD2#
  or resid 107 and name HG1#
  ) 4.0 0.8 0.8 volume=0.836 peak=428 ppm1=4.413 ppm2=0.870

assign ( resid 79 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.3 0.7 0.7 volume=2.404 peak=429 ppm1=4.259 ppm2=0.886

assign ( resid 8 and name HA
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 45 and name HG2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 3.5 0.7 0.7 volume=1.756 peak=430 ppm1=4.583 ppm2=0.841

assign ( resid 90 and name HA
  )
       ( resid 21 and name HD2#
  or resid 42 and name HG3
  or resid 60 and name HD1#
  or resid 90 and name HD1#
  ) 3.3 0.7 0.7 volume=1.594 peak=431 ppm1=4.392 ppm2=0.753

assign ( resid 8 and name HA
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB2
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.3 0.7 0.7 volume=0.877 peak=432 ppm1=4.577 ppm2=1.693

assign ( resid 8 and name HA
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.3 0.7 0.7 volume=0.867 peak=433 ppm1=4.579 ppm2=1.467

assign ( resid 79 and name HA
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.1 0.6 0.6 volume=1.231 peak=434 ppm1=4.264 ppm2=1.760

assign ( resid 90 and name HA
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.6 0.7 0.7 volume=0.536 peak=435 ppm1=4.414 ppm2=1.594

assign ( resid 14 and name HA
  or resid 90 and name HA
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 44 and name HG3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.5 0.7 0.7 volume=0.571 peak=436 ppm1=4.395 ppm2=1.435

assign ( resid 14 and name HA
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.3 0.7 0.7 volume=0.846 peak=437 ppm1=4.376 ppm2=2.139

assign ( resid 14 and name HA
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 3.5 0.7 0.7 volume=0.602 peak=438 ppm1=4.366 ppm2=1.996

assign ( resid 82 and name HA
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 106 and name HB2
  ) 3.4 0.7 0.7 volume=0.712 peak=439 ppm1=3.258 ppm2=1.858

assign ( resid 82 and name HA
  )
       ( resid 3 and name HG2
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  ) 3.4 0.7 0.7 volume=0.747 peak=440 ppm1=3.251 ppm2=1.609

assign ( resid 44 and name HA
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  or resid 97 and name HD2#
  ) 4.5 0.9 0.9 volume=0.277 peak=441 ppm1=5.138 ppm2=0.806

assign ( resid 44 and name HA
  )
       ( resid 12 and name HD1#
  or resid 45 and name HG1#
  ) 4.6 0.9 0.9 volume=0.348 peak=442 ppm1=5.138 ppm2=0.639

assign ( resid 44 and name HA
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.6 0.7 0.7 volume=0.491 peak=443 ppm1=5.154 ppm2=1.595

assign ( resid 44 and name HA
  )
       ( resid 19 and name HA
  or resid 71 and name HA
  ) 3.5 0.7 0.7 volume=0.578 peak=444 ppm1=5.145 ppm2=5.004

assign ( resid 82 and name HA
  )
       ( resid 22 and name HN
  or resid 82 and name HN
  ) 3.7 0.7 0.7 volume=0.398 peak=445 ppm1=3.275 ppm2=9.265

assign ( resid 14 and name HA
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.7 0.7 0.7 volume=0.443 peak=446 ppm1=4.378 ppm2=8.376

assign ( resid 44 and name HA
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.3 0.7 0.7 volume=0.760 peak=447 ppm1=5.133 ppm2=8.141

assign ( resid 21 and name HA
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 60 and name HG12
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.6 0.7 0.7 volume=0.461 peak=448 ppm1=5.260 ppm2=1.519

assign ( resid 21 and name HA
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 3.9 0.8 0.8 volume=0.918 peak=449 ppm1=5.250 ppm2=0.604

assign ( resid 21 and name HA
  )
       ( resid 21 and name HB3
  or resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.3 0.9 0.9 volume=0.292 peak=450 ppm1=5.260 ppm2=1.041

assign ( resid 21 and name HA
  )
       ( resid 2 and name HA
  or resid 34 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.7 0.7 0.7 volume=0.401 peak=451 ppm1=5.249 ppm2=4.532

assign ( resid 21 and name HA
  )
       ( resid 22 and name HN
  or resid 72 and name HN
  ) 3.5 0.7 0.7 volume=0.621 peak=452 ppm1=5.240 ppm2=9.299

assign ( resid 21 and name HA
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 54 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.8 0.8 0.8 volume=0.363 peak=453 ppm1=5.243 ppm2=8.491

assign ( resid 21 and name HA
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.9 0.8 0.8 volume=0.328 peak=454 ppm1=5.251 ppm2=8.219

assign ( resid 22 and name HA
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.8 0.8 0.8 volume=0.336 peak=455 ppm1=6.038 ppm2=1.576

assign ( resid 22 and name HA
  )
       ( resid 21 and name HB3
  or resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 40 and name HD3
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.9 0.8 0.8 volume=0.532 peak=456 ppm1=6.032 ppm2=1.046

assign ( resid 91 and name HA
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 91 and name HB3
  ) 3.2 0.6 0.6 volume=1.059 peak=457 ppm1=4.837 ppm2=2.745

assign ( resid 91 and name HA
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.6 0.7 0.7 volume=0.481 peak=458 ppm1=4.833 ppm2=1.594

assign ( resid 91 and name HA
  )
       ( resid 8 and name HD2#
  or resid 9 and name HG2#
  or resid 9 and name HD1#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 4.1 0.8 0.8 volume=0.645 peak=459 ppm1=4.833 ppm2=0.848

assign ( resid 22 and name HA
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 32 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  or resid 103 and name HA
  ) 4.0 0.8 0.8 volume=0.245 peak=460 ppm1=6.012 ppm2=4.251

assign ( resid 22 and name HA
  )
       ( resid 23 and name HN
  or resid 73 and name HN
  ) 3.4 0.7 0.7 volume=0.647 peak=461 ppm1=6.037 ppm2=9.609

assign ( resid 22 and name HA
  )
       ( resid 22 and name HN
  or resid 72 and name HN
  ) 4.1 0.8 0.8 volume=0.240 peak=462 ppm1=6.036 ppm2=9.303

assign ( resid 22 and name HA
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 4.1 0.8 0.8 volume=0.233 peak=463 ppm1=6.033 ppm2=8.891

assign ( resid 68 and name HA
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 20 and name HA1
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 3.7 0.7 0.7 volume=0.453 peak=464 ppm1=5.194 ppm2=2.951

assign ( resid 68 and name HA
  )
       ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 3.5 0.7 0.7 volume=0.551 peak=465 ppm1=5.194 ppm2=2.673

assign ( resid 68 and name HA
  )
       ( resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB2
  or resid 102 and name HG2
  or resid 102 and name HG3
  ) 3.8 0.8 0.8 volume=0.375 peak=466 ppm1=5.183 ppm2=2.183

assign ( resid 68 and name HA
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.4 0.9 0.9 volume=0.473 peak=467 ppm1=5.185 ppm2=0.914

assign ( resid 68 and name HA
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 59 and name HD1#
  ) 4.5 0.9 0.9 volume=0.366 peak=468 ppm1=5.200 ppm2=0.599

assign ( resid 15 and name HD2
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 57 and name HB3
  or resid 69 and name HB2
  ) 4.1 0.8 0.8 volume=0.229 peak=469 ppm1=4.098 ppm2=2.466

assign ( resid 15 and name HD3
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  ) 3.7 0.7 0.7 volume=0.411 peak=470 ppm1=3.602 ppm2=2.456

assign ( resid 15 and name HD2
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.6 0.7 0.7 volume=0.541 peak=471 ppm1=4.065 ppm2=2.157

assign ( resid 15 and name HD3
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.5 0.7 0.7 volume=0.663 peak=472 ppm1=3.610 ppm2=2.150

assign ( resid 15 and name HD2
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.8 0.8 0.8 volume=0.355 peak=473 ppm1=4.070 ppm2=1.989

assign ( resid 15 and name HD3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 3.7 0.7 0.7 volume=0.395 peak=474 ppm1=3.599 ppm2=1.992

assign ( resid 15 and name HD3
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 106 and name HB2
  ) 3.9 0.8 0.8 volume=0.322 peak=475 ppm1=3.576 ppm2=1.855

assign ( resid 15 and name HD2
  )
       ( resid 3 and name HG2
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 31 and name HG3
  or resid 32 and name HG12
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 79 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  ) 3.8 0.8 0.8 volume=0.368 peak=476 ppm1=4.083 ppm2=1.629

assign ( resid 15 and name HD3
  )
       ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 32 and name HG12
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 92 and name HB2
  or resid 97 and name HB2
  or resid 99 and name HB3
  ) 3.7 0.7 0.7 volume=0.394 peak=477 ppm1=3.605 ppm2=1.641

assign ( resid 15 and name HD2
  )
       ( resid 73 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 4.0 0.8 0.8 volume=0.255 peak=478 ppm1=4.074 ppm2=3.399

assign ( resid 15 and name HD3
  )
       ( resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  or resid 58 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.8 0.8 0.8 volume=0.370 peak=479 ppm1=3.587 ppm2=3.344

assign ( resid 15 and name HD2
  )
       ( resid 15 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 3.1 0.6 0.6 volume=1.107 peak=480 ppm1=4.079 ppm2=3.598

assign ( resid 15 and name HD3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.2 0.6 0.6 volume=0.948 peak=481 ppm1=3.605 ppm2=4.083

assign ( resid 15 and name HD2
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 92 and name HA
  or resid 106 and name HA
  ) 3.2 0.6 0.6 volume=0.972 peak=482 ppm1=4.087 ppm2=4.373

assign ( resid 15 and name HD3
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 92 and name HA
  or resid 106 and name HA
  ) 3.1 0.6 0.6 volume=1.290 peak=483 ppm1=3.589 ppm2=4.375

assign ( resid 68 and name HA
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 54 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.0 0.6 0.6 volume=1.388 peak=484 ppm1=5.200 ppm2=8.490

assign ( resid 68 and name HA
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 3.5 0.7 0.7 volume=0.587 peak=485 ppm1=5.187 ppm2=8.186

assign ( resid 64 and name HA
  )
       ( resid 13 and name HN
  or resid 18 and name HN
  or resid 32 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 3.0 0.6 0.6 volume=1.615 peak=486 ppm1=5.047 ppm2=8.586

assign ( resid 64 and name HA
  )
       ( resid 4 and name HD2
  or resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 3.9 0.8 0.8 volume=0.368 peak=487 ppm1=5.057 ppm2=6.919

assign ( resid 64 and name HA
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 3.4 0.7 0.7 volume=0.717 peak=488 ppm1=5.045 ppm2=2.865

assign ( resid 64 and name HA
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.8 0.8 0.8 volume=0.347 peak=489 ppm1=5.057 ppm2=2.002

assign ( resid 64 and name HA
  )
       ( resid 21 and name HB3
  or resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 40 and name HD3
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.2 0.8 0.8 volume=0.324 peak=490 ppm1=5.066 ppm2=1.049

assign ( resid 64 and name HA
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  or resid 107 and name HG2#
  ) 4.8 1.0 1.0 volume=0.242 peak=491 ppm1=5.053 ppm2=0.948

assign ( resid 87 and name HD3
  )
       ( resid 12 and name HB2
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 40 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.8 0.8 0.8 volume=0.364 peak=492 ppm1=3.722 ppm2=2.019

assign ( resid 39 and name HD2
  or resid 39 and name HD3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.8 0.8 0.8 volume=0.374 peak=493 ppm1=3.647 ppm2=2.002

assign ( resid 39 and name HD2
  or resid 39 and name HD3
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 3.1 0.6 0.6 volume=1.251 peak=494 ppm1=3.642 ppm2=1.772

assign ( resid 31 and name HD3
  )
       ( resid 8 and name HB2
  or resid 12 and name HB3
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 103 and name HB3
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  or resid 106 and name HB3
  ) 3.7 0.7 0.7 volume=0.423 peak=495 ppm1=3.944 ppm2=1.722

assign ( resid 31 and name HD3
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.9 0.8 0.8 volume=0.325 peak=496 ppm1=3.942 ppm2=1.590

assign ( resid 31 and name HD2
  or resid 87 and name HD2
  )
       ( resid 3 and name HB3
  or resid 8 and name HB2
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 103 and name HB3
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  or resid 106 and name HB3
  ) 4.2 0.8 0.8 volume=0.186 peak=497 ppm1=4.100 ppm2=1.729

assign ( resid 31 and name HD3
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 5 and name HB2
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  or resid 106 and name HB2
  ) 4.1 0.8 0.8 volume=0.211 peak=498 ppm1=3.937 ppm2=1.889

assign ( resid 31 and name HD2
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 4.3 0.9 0.9 volume=0.174 peak=499 ppm1=4.089 ppm2=1.574

assign ( resid 87 and name HD2
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.9 0.8 0.8 volume=0.315 peak=500 ppm1=4.120 ppm2=2.151

assign ( resid 31 and name HD2
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 5 and name HB2
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  or resid 106 and name HB2
  ) 3.9 0.8 0.8 volume=0.301 peak=501 ppm1=4.088 ppm2=1.888

assign ( resid 31 and name HD3
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 107 and name HB
  ) 4.1 0.8 0.8 volume=0.234 peak=502 ppm1=3.933 ppm2=2.125

assign ( resid 39 and name HD2
  or resid 39 and name HD3
  )
       ( resid 9 and name HG13
  or resid 19 and name HG2#
  or resid 39 and name HB3
  or resid 42 and name HG2
  ) 3.9 0.8 0.8 volume=0.379 peak=503 ppm1=3.631 ppm2=1.144

assign ( resid 70 and name HA
  )
       ( resid 22 and name HD1#
  or resid 40 and name HB3
  or resid 55 and name HB#
  ) 3.8 0.8 0.8 volume=0.607 peak=504 ppm1=4.514 ppm2=1.361

assign ( resid 70 and name HA
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.6 0.7 0.7 volume=1.000 peak=505 ppm1=4.525 ppm2=1.030

assign ( resid 87 and name HD3
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  or resid 97 and name HD2#
  ) 4.5 0.9 0.9 volume=0.294 peak=506 ppm1=3.716 ppm2=0.807

assign ( resid 87 and name HD3
  )
       ( resid 43 and name HG1#
  ) 4.6 0.9 0.9 volume=0.325 peak=507 ppm1=3.721 ppm2=0.448

assign ( resid 87 and name HD2
  )
       ( resid 12 and name HA
  or resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 3.4 0.7 0.7 volume=0.652 peak=508 ppm1=4.143 ppm2=3.725

assign ( resid 87 and name HD3
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  or resid 106 and name HA
  ) 3.6 0.7 0.7 volume=0.532 peak=509 ppm1=3.719 ppm2=4.381

assign ( resid 39 and name HD2
  or resid 39 and name HD3
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.0 0.6 0.6 volume=1.447 peak=510 ppm1=3.651 ppm2=4.286

assign ( resid 87 and name HD3
  )
       ( resid 24 and name HA
  or resid 31 and name HD2
  or resid 52 and name HA2
  or resid 80 and name HA2
  or resid 87 and name HD2
  ) 3.6 0.7 0.7 volume=0.529 peak=511 ppm1=3.723 ppm2=4.128

assign ( resid 31 and name HD3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 24 and name HA
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 52 and name HA2
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 87 and name HD2
  ) 3.2 0.6 0.6 volume=0.971 peak=512 ppm1=3.936 ppm2=4.099

assign ( resid 31 and name HD2
  )
       ( resid 2 and name HB2
  or resid 31 and name HD3
  or resid 49 and name HA
  or resid 80 and name HA1
  or resid 93 and name HA2
  or resid 93 and name HA1
  ) 3.1 0.6 0.6 volume=1.101 peak=513 ppm1=4.090 ppm2=3.953

assign ( resid 87 and name HD2
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 92 and name HA
  or resid 106 and name HA
  ) 3.7 0.7 0.7 volume=0.426 peak=514 ppm1=4.126 ppm2=4.375

assign ( resid 31 and name HD2
  )
       ( resid 21 and name HA
  or resid 30 and name HA
  or resid 45 and name HA
  or resid 68 and name HA
  ) 3.4 0.7 0.7 volume=0.722 peak=515 ppm1=4.094 ppm2=5.230

assign ( resid 31 and name HD3
  )
       ( resid 21 and name HA
  or resid 30 and name HA
  or resid 68 and name HA
  ) 3.4 0.7 0.7 volume=0.663 peak=516 ppm1=3.948 ppm2=5.218

assign ( resid 70 and name HA
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  or resid 90 and name HN
  ) 3.3 0.7 0.7 volume=0.843 peak=517 ppm1=4.518 ppm2=8.879

assign ( resid 39 and name HD2
  or resid 39 and name HD3
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.7 0.7 0.7 volume=0.407 peak=518 ppm1=3.630 ppm2=8.459

assign ( resid 87 and name HD2
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 4.1 0.8 0.8 volume=0.238 peak=519 ppm1=4.129 ppm2=1.975

assign ( resid 87 and name HD2
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 44 and name HG3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.9 0.8 0.8 volume=0.292 peak=520 ppm1=4.128 ppm2=1.430

assign ( resid 87 and name HD3
  )
       ( resid 8 and name HB3
  or resid 29 and name HD3
  or resid 44 and name HG3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 4.0 0.8 0.8 volume=0.254 peak=521 ppm1=3.724 ppm2=1.428

assign ( resid 70 and name HA
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.9 0.8 0.8 volume=0.306 peak=522 ppm1=4.516 ppm2=1.590

assign ( resid 21 and name HB2
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 3.7 0.7 0.7 volume=0.539 peak=523 ppm1=1.587 ppm2=1.107

assign ( resid 21 and name HB2
  )
       ( resid 21 and name HD2#
  or resid 90 and name HD1#
  ) 4.2 0.8 0.8 volume=0.547 peak=524 ppm1=1.595 ppm2=0.737

assign ( resid 21 and name HB2
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 4.7 0.9 0.9 volume=0.281 peak=525 ppm1=1.573 ppm2=0.603

assign ( resid 21 and name HB3
  )
       ( resid 21 and name HD2#
  or resid 90 and name HD1#
  ) 4.4 0.9 0.9 volume=0.457 peak=526 ppm1=1.082 ppm2=0.734

assign ( resid 21 and name HB3
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 4.3 0.9 0.9 volume=0.519 peak=527 ppm1=1.093 ppm2=0.603

assign ( resid 21 and name HB3
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.5 0.7 0.7 volume=0.547 peak=528 ppm1=1.091 ppm2=1.566

assign ( resid 21 and name HB3
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 88 and name HD3
  ) 4.0 0.8 0.8 volume=0.261 peak=529 ppm1=1.098 ppm2=3.501

assign ( resid 21 and name HB2
  )
       ( resid 21 and name HA
  or resid 30 and name HA
  or resid 45 and name HA
  ) 4.0 0.8 0.8 volume=0.258 peak=530 ppm1=1.590 ppm2=5.256

assign ( resid 21 and name HB3
  )
       ( resid 21 and name HA
  or resid 45 and name HA
  ) 3.8 0.8 0.8 volume=0.342 peak=531 ppm1=1.095 ppm2=5.269

assign ( resid 21 and name HB2
  )
       ( resid 9 and name HN
  or resid 21 and name HN
  or resid 34 and name HN
  or resid 54 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.8 0.8 0.8 volume=0.338 peak=532 ppm1=1.567 ppm2=8.502

assign ( resid 21 and name HB3
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 4.0 0.8 0.8 volume=0.253 peak=533 ppm1=1.086 ppm2=8.486

assign ( resid 80 and name HA2
  )
       ( resid 25 and name HN
  or resid 38 and name HN
  or resid 63 and name HN
  or resid 81 and name HN
  ) 3.9 0.8 0.8 volume=0.302 peak=534 ppm1=4.097 ppm2=8.438

assign ( resid 80 and name HA1
  )
       ( resid 25 and name HN
  or resid 38 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 81 and name HN
  ) 3.9 0.8 0.8 volume=0.313 peak=535 ppm1=3.978 ppm2=8.433

assign ( resid 80 and name HA1
  )
       ( resid 18 and name HE21
  or resid 68 and name HD21
  or resid 80 and name HN
  or resid 107 and name HN
  ) 3.3 0.7 0.7 volume=0.770 peak=536 ppm1=3.994 ppm2=7.721

assign ( resid 80 and name HA2
  )
       ( resid 18 and name HE21
  or resid 68 and name HD21
  or resid 80 and name HN
  or resid 107 and name HN
  ) 3.3 0.7 0.7 volume=0.798 peak=537 ppm1=4.106 ppm2=7.725

assign ( resid 80 and name HA2
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 4.1 0.8 0.8 volume=0.239 peak=538 ppm1=4.086 ppm2=1.597

assign ( resid 80 and name HA1
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 4.0 0.8 0.8 volume=0.274 peak=539 ppm1=3.973 ppm2=1.511

assign ( resid 93 and name HA1
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.3 0.9 0.9 volume=0.540 peak=540 ppm1=3.934 ppm2=0.910

assign ( resid 22 and name HB2
  or resid 63 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.5 0.7 0.7 volume=1.705 peak=541 ppm1=1.748 ppm2=0.916

assign ( resid 63 and name HB3
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.4 0.7 0.7 volume=1.917 peak=542 ppm1=1.615 ppm2=0.915

assign ( resid 22 and name HB3
  )
       ( resid 21 and name HB3
  or resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 40 and name HD3
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.0 0.8 0.8 volume=0.417 peak=543 ppm1=1.509 ppm2=1.049

assign ( resid 22 and name HB2
  or resid 63 and name HB2
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.1 0.8 0.8 volume=0.515 peak=544 ppm1=1.745 ppm2=1.035

assign ( resid 22 and name HB2
  )
       ( resid 22 and name HD1#
  or resid 40 and name HB3
  or resid 55 and name HB#
  ) 4.1 0.8 0.8 volume=0.401 peak=545 ppm1=1.758 ppm2=1.362

assign ( resid 22 and name HB3
  )
       ( resid 22 and name HD1#
  or resid 40 and name HB3
  or resid 55 and name HB#
  ) 4.0 0.8 0.8 volume=0.450 peak=546 ppm1=1.525 ppm2=1.358

assign ( resid 22 and name HB2
  )
       ( resid 13 and name HG3
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HB2
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.8 0.8 0.8 volume=0.376 peak=547 ppm1=1.746 ppm2=1.534

assign ( resid 22 and name HB3
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.6 0.7 0.7 volume=0.482 peak=548 ppm1=1.517 ppm2=1.760

assign ( resid 66 and name HA1
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 4.1 0.8 0.8 volume=0.282 peak=549 ppm1=3.186 ppm2=1.098

assign ( resid 20 and name HA1
  )
       ( resid 21 and name HB3
  or resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  ) 3.9 0.8 0.8 volume=0.459 peak=550 ppm1=2.931 ppm2=1.078

assign ( resid 66 and name HA2
  )
       ( resid 21 and name HB3
  or resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  ) 4.3 0.9 0.9 volume=0.271 peak=551 ppm1=3.478 ppm2=1.062

assign ( resid 66 and name HA2
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.5 0.9 0.9 volume=0.384 peak=552 ppm1=3.474 ppm2=0.924

assign ( resid 20 and name HA1
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 4.2 0.8 0.8 volume=0.404 peak=553 ppm1=2.940 ppm2=0.803

assign ( resid 66 and name HA1
  )
       ( resid 21 and name HD2#
  or resid 90 and name HD1#
  ) 4.3 0.9 0.9 volume=0.477 peak=554 ppm1=3.197 ppm2=0.732

assign ( resid 66 and name HA2
  )
       ( resid 21 and name HD2#
  or resid 90 and name HD1#
  ) 4.8 1.0 1.0 volume=0.277 peak=555 ppm1=3.484 ppm2=0.730

assign ( resid 20 and name HA1
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 4.4 0.9 0.9 volume=0.415 peak=556 ppm1=2.923 ppm2=0.606

assign ( resid 66 and name HA1
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  or resid 107 and name HG2#
  ) 5.0 1.0 1.0 volume=0.190 peak=557 ppm1=3.208 ppm2=0.947

assign ( resid 20 and name HA2
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  or resid 97 and name HD2#
  ) 4.3 0.9 0.9 volume=0.388 peak=558 ppm1=4.255 ppm2=0.806

assign ( resid 20 and name HA2
  )
       ( resid 21 and name HB3
  or resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  ) 3.9 0.8 0.8 volume=0.475 peak=559 ppm1=4.262 ppm2=1.059

assign ( resid 66 and name HA2
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 4.0 0.8 0.8 volume=0.243 peak=560 ppm1=3.460 ppm2=1.567

assign ( resid 66 and name HA1
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 4.0 0.8 0.8 volume=0.277 peak=561 ppm1=3.204 ppm2=1.591

assign ( resid 20 and name HA1
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.3 0.7 0.7 volume=0.891 peak=562 ppm1=2.922 ppm2=4.263

assign ( resid 66 and name HA2
  )
       ( resid 23 and name HA
  or resid 30 and name HA
  or resid 44 and name HA
  or resid 68 and name HA
  ) 3.8 0.8 0.8 volume=0.361 peak=563 ppm1=3.468 ppm2=5.187

assign ( resid 28 and name HA1
  )
       ( resid 8 and name HN
  or resid 28 and name HN
  or resid 52 and name HN
  or resid 64 and name HD21
  ) 3.5 0.7 0.7 volume=0.575 peak=564 ppm1=4.444 ppm2=7.918

assign ( resid 28 and name HA1
  )
       ( resid 29 and name HN
  or resid 54 and name HE22
  or resid 74 and name HZ2
  or resid 84 and name HN
  or resid 91 and name HD21
  ) 3.9 0.8 0.8 volume=0.300 peak=565 ppm1=4.437 ppm2=7.543

assign ( resid 28 and name HA1
  )
       ( resid 27 and name HN
  or resid 36 and name HD#
  ) 4.2 0.8 0.8 volume=0.255 peak=566 ppm1=4.438 ppm2=7.155

assign ( resid 28 and name HA1
  )
       ( resid 4 and name HD2
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 4.2 0.8 0.8 volume=0.234 peak=567 ppm1=4.429 ppm2=6.891

assign ( resid 28 and name HA2
  )
       ( resid 8 and name HN
  or resid 28 and name HN
  or resid 52 and name HN
  or resid 64 and name HD21
  ) 3.4 0.7 0.7 volume=0.681 peak=568 ppm1=3.742 ppm2=7.918

assign ( resid 28 and name HA2
  )
       ( resid 29 and name HN
  or resid 54 and name HE22
  or resid 74 and name HZ2
  or resid 84 and name HN
  or resid 91 and name HD21
  ) 3.8 0.8 0.8 volume=0.345 peak=569 ppm1=3.736 ppm2=7.548

assign ( resid 66 and name HA2
  )
       ( resid 66 and name HN
  or resid 74 and name HN
  ) 3.7 0.7 0.7 volume=0.445 peak=570 ppm1=3.473 ppm2=9.074

assign ( resid 66 and name HA2
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.5 0.7 0.7 volume=0.539 peak=571 ppm1=3.468 ppm2=8.484

assign ( resid 66 and name HA2
  )
       ( resid 6 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 3.7 0.7 0.7 volume=0.413 peak=572 ppm1=3.466 ppm2=8.179

assign ( resid 66 and name HA1
  )
       ( resid 66 and name HN
  or resid 74 and name HN
  ) 3.6 0.7 0.7 volume=0.471 peak=573 ppm1=3.208 ppm2=9.063

assign ( resid 66 and name HA1
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.6 0.7 0.7 volume=0.494 peak=574 ppm1=3.199 ppm2=8.479

assign ( resid 20 and name HA2
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 54 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.4 0.7 0.7 volume=0.674 peak=575 ppm1=4.257 ppm2=8.491

assign ( resid 20 and name HA2
  )
       ( resid 8 and name HN
  or resid 20 and name HN
  or resid 64 and name HD21
  or resid 101 and name HN
  ) 3.8 0.8 0.8 volume=0.383 peak=576 ppm1=4.248 ppm2=7.973

assign ( resid 20 and name HA1
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 54 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.7 0.7 0.7 volume=0.400 peak=577 ppm1=2.950 ppm2=8.489

assign ( resid 20 and name HA1
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 54 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.6 0.7 0.7 volume=0.495 peak=578 ppm1=2.915 ppm2=8.491

assign ( resid 20 and name HA1
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 64 and name HD21
  or resid 101 and name HN
  ) 3.9 0.8 0.8 volume=0.321 peak=579 ppm1=2.931 ppm2=7.985

assign ( resid 63 and name HB3
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 81 and name HN
  or resid 106 and name HN
  ) 3.4 0.7 0.7 volume=0.712 peak=580 ppm1=1.623 ppm2=8.407

assign ( resid 63 and name HB2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.2 0.6 0.6 volume=0.914 peak=581 ppm1=1.748 ppm2=8.398

assign ( resid 22 and name HB2
  or resid 63 and name HB2
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.9 0.8 0.8 volume=0.299 peak=582 ppm1=1.777 ppm2=8.230

assign ( resid 63 and name HB3
  )
       ( resid 4 and name HD2
  or resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 4.1 0.8 0.8 volume=0.261 peak=583 ppm1=1.608 ppm2=6.921

assign ( resid 63 and name HB2
  )
       ( resid 4 and name HD2
  or resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 3.8 0.8 0.8 volume=0.462 peak=584 ppm1=1.753 ppm2=6.915

assign ( resid 63 and name HB3
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 84 and name HA
  ) 3.3 0.7 0.7 volume=0.800 peak=585 ppm1=1.612 ppm2=4.491

assign ( resid 63 and name HB2
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 3.2 0.6 0.6 volume=0.986 peak=586 ppm1=1.753 ppm2=4.479

assign ( resid 28 and name HA2
  )
       ( resid 28 and name HA1
  or resid 63 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 84 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 4.0 0.8 0.8 volume=0.269 peak=587 ppm1=3.733 ppm2=4.436

assign ( resid 28 and name HA1
  )
       ( resid 12 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 3.0 0.6 0.6 volume=1.528 peak=588 ppm1=4.434 ppm2=3.746

assign ( resid 66 and name HA1
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 3.5 0.7 0.7 volume=0.574 peak=589 ppm1=3.188 ppm2=3.473

assign ( resid 66 and name HA2
  )
       ( resid 6 and name HB2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 76 and name HB2
  ) 3.5 0.7 0.7 volume=0.561 peak=590 ppm1=3.483 ppm2=3.209

assign ( resid 20 and name HA2
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 4.6 0.9 0.9 volume=0.340 peak=591 ppm1=4.240 ppm2=0.601

assign ( resid 20 and name HA2
  )
       ( resid 20 and name HA1
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 3.4 0.7 0.7 volume=0.708 peak=592 ppm1=4.262 ppm2=2.932

assign ( resid 52 and name HA2
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 62 and name HD21
  or resid 101 and name HE#
  or resid 101 and name HZ
  ) 4.0 0.8 0.8 volume=0.349 peak=593 ppm1=4.138 ppm2=7.331

assign ( resid 52 and name HA1
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 62 and name HD21
  or resid 101 and name HE#
  or resid 101 and name HZ
  ) 4.2 0.8 0.8 volume=0.249 peak=594 ppm1=3.855 ppm2=7.338

assign ( resid 63 and name HB3
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 31 and name HG2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 2.6 0.5 0.5 volume=3.474 peak=595 ppm1=1.621 ppm2=1.750

assign ( resid 16 and name HA1
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG1#
  ) 4.3 0.9 0.9 volume=0.403 peak=596 ppm1=3.838 ppm2=0.958

assign ( resid 16 and name HA2
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 107 and name HG2#
  ) 4.1 0.8 0.8 volume=0.533 peak=597 ppm1=4.583 ppm2=0.957

assign ( resid 52 and name HA2
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 13 and name HE3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.8 0.8 0.8 volume=0.359 peak=598 ppm1=4.131 ppm2=3.024

assign ( resid 16 and name HA2
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 11 and name HA
  or resid 16 and name HA1
  or resid 74 and name HA
  or resid 78 and name HA
  or resid 94 and name HB2
  ) 3.0 0.6 0.6 volume=1.338 peak=599 ppm1=4.565 ppm2=3.826

assign ( resid 52 and name HA2
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 16 and name HA1
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB3
  or resid 94 and name HB2
  ) 3.0 0.6 0.6 volume=1.362 peak=600 ppm1=4.123 ppm2=3.865

assign ( resid 52 and name HA1
  )
       ( resid 24 and name HA
  or resid 31 and name HD2
  or resid 52 and name HA2
  or resid 80 and name HA2
  or resid 87 and name HD2
  ) 3.0 0.6 0.6 volume=1.546 peak=601 ppm1=3.863 ppm2=4.130

assign ( resid 16 and name HA1
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 7 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.2 0.6 0.6 volume=1.081 peak=602 ppm1=3.817 ppm2=4.580

assign ( resid 16 and name HA1
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.4 0.7 0.7 volume=0.655 peak=603 ppm1=3.838 ppm2=8.237

assign ( resid 16 and name HA2
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.4 0.7 0.7 volume=0.671 peak=604 ppm1=4.575 ppm2=8.236

assign ( resid 38 and name HD2
  )
       ( resid 11 and name HB3
  or resid 29 and name HE3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 64 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  ) 2.4 0.5 0.5 volume=5.120 peak=605 ppm1=2.873 ppm2=2.772

assign ( resid 38 and name HD3
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 2.4 0.5 0.5 volume=5.131 peak=606 ppm1=2.765 ppm2=2.884

assign ( resid 38 and name HD2
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 5 and name HB2
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  ) 3.2 0.6 0.6 volume=0.992 peak=607 ppm1=2.878 ppm2=1.899

assign ( resid 38 and name HD3
  )
       ( resid 5 and name HB2
  or resid 13 and name HG2
  or resid 13 and name HD2
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  ) 3.3 0.7 0.7 volume=0.826 peak=608 ppm1=2.764 ppm2=1.906

assign ( resid 38 and name HD2
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB2
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.0 0.6 0.6 volume=1.581 peak=609 ppm1=2.872 ppm2=1.693

assign ( resid 38 and name HD3
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB2
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.1 0.6 0.6 volume=1.276 peak=610 ppm1=2.769 ppm2=1.690

assign ( resid 41 and name HD2
  or resid 41 and name HD3
  )
       ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 3.0 0.6 0.6 volume=1.512 peak=611 ppm1=3.308 ppm2=1.919

assign ( resid 3 and name HD3
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.5 0.7 0.7 volume=1.854 peak=612 ppm1=3.153 ppm2=0.909

assign ( resid 79 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.9 0.8 0.8 volume=0.884 peak=613 ppm1=1.748 ppm2=0.912

assign ( resid 85 and name HA2
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.3 0.7 0.7 volume=0.803 peak=614 ppm1=4.310 ppm2=3.377

assign ( resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 56 and name HA
  or resid 59 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  or resid 106 and name HA
  ) 3.1 0.6 0.6 volume=1.113 peak=615 ppm1=3.373 ppm2=4.321

assign ( resid 3 and name HD3
  or resid 44 and name HD2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.8 0.6 0.6 volume=2.403 peak=616 ppm1=3.149 ppm2=4.265

assign ( resid 78 and name HD3
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 2.9 0.6 0.6 volume=1.665 peak=617 ppm1=3.050 ppm2=3.375

assign ( resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 4 and name HB3
  or resid 13 and name HE3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 2.8 0.6 0.6 volume=2.113 peak=618 ppm1=3.378 ppm2=3.032

assign ( resid 78 and name HD3
  )
       ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 32 and name HG12
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 92 and name HB2
  or resid 97 and name HB2
  or resid 99 and name HB3
  ) 3.2 0.6 0.6 volume=0.975 peak=619 ppm1=3.030 ppm2=1.641

assign ( resid 78 and name HD3
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.7 0.7 0.7 volume=0.441 peak=620 ppm1=3.036 ppm2=1.461

assign ( resid 3 and name HD3
  or resid 44 and name HD2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 2.2 0.4 0.4 volume=9.458 peak=621 ppm1=3.145 ppm2=1.518

assign ( resid 3 and name HD3
  or resid 44 and name HD2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  )
       ( resid 3 and name HG2
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  ) 2.4 0.5 0.5 volume=5.550 peak=622 ppm1=3.170 ppm2=1.613

assign ( resid 3 and name HD3
  or resid 44 and name HD2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 31 and name HG2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 2.5 0.5 0.5 volume=4.535 peak=623 ppm1=3.150 ppm2=1.753

assign ( resid 3 and name HD3
  or resid 96 and name HD2
  or resid 96 and name HD3
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 5 and name HB2
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 2.8 0.6 0.6 volume=2.399 peak=624 ppm1=3.173 ppm2=1.880

assign ( resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.3 0.7 0.7 volume=0.894 peak=625 ppm1=3.356 ppm2=1.977

assign ( resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.3 0.7 0.7 volume=0.862 peak=626 ppm1=3.389 ppm2=1.589

assign ( resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 104 and name HG3
  or resid 104 and name HG2
  ) 3.3 0.7 0.7 volume=0.817 peak=627 ppm1=3.381 ppm2=1.480

assign ( resid 41 and name HD2
  or resid 41 and name HD3
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 104 and name HB2
  or resid 105 and name HB2
  or resid 105 and name HB3
  ) 2.8 0.6 0.6 volume=2.411 peak=628 ppm1=3.307 ppm2=1.795

assign ( resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 47 and name HN
  or resid 86 and name HN
  ) 3.6 0.7 0.7 volume=0.478 peak=629 ppm1=3.370 ppm2=8.832

assign ( resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 48 and name HD21
  or resid 85 and name HN
  or resid 88 and name HN
  or resid 107 and name HN
  ) 3.6 0.7 0.7 volume=0.496 peak=630 ppm1=3.362 ppm2=7.784

assign ( resid 85 and name HA2
  )
       ( resid 47 and name HN
  or resid 86 and name HN
  ) 3.7 0.7 0.7 volume=0.453 peak=631 ppm1=4.323 ppm2=8.836

assign ( resid 85 and name HA2
  )
       ( resid 48 and name HD21
  or resid 85 and name HN
  or resid 88 and name HN
  or resid 107 and name HN
  ) 3.6 0.7 0.7 volume=0.493 peak=632 ppm1=4.299 ppm2=7.781

assign ( resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 44 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  ) 3.9 0.8 0.8 volume=0.294 peak=633 ppm1=3.362 ppm2=7.633

assign ( resid 3 and name HD3
  or resid 44 and name HD2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.9 0.8 0.8 volume=0.315 peak=634 ppm1=3.157 ppm2=8.124

assign ( resid 79 and name HB3
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 44 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  ) 3.8 0.8 0.8 volume=0.340 peak=635 ppm1=1.677 ppm2=7.635

assign ( resid 79 and name HB2
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 44 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  ) 3.7 0.7 0.7 volume=0.413 peak=636 ppm1=1.744 ppm2=7.639

assign ( resid 79 and name HB2
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.7 0.7 0.7 volume=0.450 peak=637 ppm1=1.758 ppm2=4.276

assign ( resid 79 and name HB3
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.5 0.7 0.7 volume=0.545 peak=638 ppm1=1.680 ppm2=4.267

assign ( resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.7 0.7 0.7 volume=0.438 peak=639 ppm1=3.367 ppm2=4.067

assign ( resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 88 and name HD3
  ) 3.2 0.6 0.6 volume=0.979 peak=640 ppm1=3.366 ppm2=3.535

assign ( resid 88 and name HD3
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.3 0.7 0.7 volume=0.836 peak=641 ppm1=3.534 ppm2=3.373

assign ( resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  ) 4.3 0.9 0.9 volume=0.237 peak=642 ppm1=3.362 ppm2=1.083

assign ( resid 88 and name HD3
  )
       ( resid 21 and name HB3
  or resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  ) 4.4 0.9 0.9 volume=0.238 peak=643 ppm1=3.542 ppm2=1.077

assign ( resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.5 0.9 0.9 volume=0.404 peak=644 ppm1=3.372 ppm2=0.894

assign ( resid 88 and name HD3
  )
       ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 4.4 0.9 0.9 volume=0.265 peak=645 ppm1=3.521 ppm2=0.792

assign ( resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 21 and name HD2#
  or resid 42 and name HG3
  or resid 60 and name HD1#
  or resid 90 and name HD1#
  ) 4.3 0.9 0.9 volume=0.343 peak=646 ppm1=3.360 ppm2=0.760

assign ( resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  ) 4.6 0.9 0.9 volume=0.321 peak=647 ppm1=3.366 ppm2=0.637

assign ( resid 85 and name HA2
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 4.3 0.9 0.9 volume=0.495 peak=648 ppm1=4.292 ppm2=0.636

assign ( resid 88 and name HD3
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 4.0 0.8 0.8 volume=0.253 peak=649 ppm1=3.541 ppm2=1.512

assign ( resid 88 and name HD3
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 104 and name HG3
  or resid 104 and name HG2
  ) 3.6 0.7 0.7 volume=0.463 peak=650 ppm1=3.521 ppm2=1.480

assign ( resid 88 and name HD3
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.5 0.7 0.7 volume=0.597 peak=651 ppm1=3.526 ppm2=1.972

assign ( resid 8 and name HB2
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 2.9 0.6 0.6 volume=1.721 peak=652 ppm1=1.694 ppm2=1.459

assign ( resid 8 and name HB3
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.4 0.7 0.7 volume=2.025 peak=653 ppm1=1.446 ppm2=0.914

assign ( resid 8 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.4 0.7 0.7 volume=2.128 peak=654 ppm1=1.695 ppm2=0.919

assign ( resid 90 and name HB2
  or resid 92 and name HB3
  or resid 92 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 2.9 0.6 0.6 volume=5.103 peak=655 ppm1=1.598 ppm2=0.895

assign ( resid 90 and name HB2
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 97 and name HB3
  )
       ( resid 21 and name HD2#
  or resid 42 and name HG3
  or resid 60 and name HD1#
  or resid 90 and name HD1#
  ) 3.9 0.8 0.8 volume=0.582 peak=656 ppm1=1.578 ppm2=0.748

assign ( resid 8 and name HB3
  or resid 90 and name HB3
  )
       ( resid 21 and name HD2#
  or resid 42 and name HG3
  or resid 60 and name HD1#
  or resid 90 and name HD1#
  ) 4.0 0.8 0.8 volume=0.545 peak=657 ppm1=1.431 ppm2=0.754

assign ( resid 8 and name HB3
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB2
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 2.9 0.6 0.6 volume=1.739 peak=658 ppm1=1.455 ppm2=1.698

assign ( resid 13 and name HE3
  )
       ( resid 9 and name HB
  or resid 10 and name HB3
  or resid 13 and name HD3
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB2
  ) 3.4 0.7 0.7 volume=0.680 peak=659 ppm1=3.071 ppm2=1.816

assign ( resid 13 and name HE2
  )
       ( resid 5 and name HB2
  or resid 10 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 3.6 0.7 0.7 volume=0.508 peak=660 ppm1=3.176 ppm2=1.932

assign ( resid 13 and name HE3
  )
       ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 2.9 0.6 0.6 volume=1.787 peak=661 ppm1=3.065 ppm2=1.923

assign ( resid 13 and name HE2
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 10 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HD3
  or resid 15 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB2
  ) 3.8 0.8 0.8 volume=0.361 peak=662 ppm1=3.178 ppm2=1.827

assign ( resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  )
       ( resid 3 and name HG2
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG12
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  ) 2.3 0.5 0.5 volume=7.606 peak=663 ppm1=2.967 ppm2=1.621

assign ( resid 13 and name HE3
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.2 0.6 0.6 volume=1.051 peak=664 ppm1=3.069 ppm2=1.573

assign ( resid 13 and name HE2
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.0 0.6 0.6 volume=1.563 peak=665 ppm1=3.178 ppm2=1.575

assign ( resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  )
       ( resid 27 and name HB3
  or resid 33 and name HB3
  or resid 34 and name HB3
  or resid 57 and name HB3
  ) 3.3 0.7 0.7 volume=0.837 peak=666 ppm1=2.944 ppm2=2.511

assign ( resid 90 and name HB2
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 97 and name HB3
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 105 and name HA
  or resid 106 and name HA
  ) 2.8 0.6 0.6 volume=2.058 peak=667 ppm1=1.602 ppm2=4.334

assign ( resid 29 and name HE2
  or resid 42 and name HE3
  or resid 64 and name HB2
  )
       ( resid 41 and name HA
  or resid 64 and name HA
  or resid 73 and name HA
  ) 3.6 0.7 0.7 volume=0.482 peak=668 ppm1=2.864 ppm2=5.058

assign ( resid 27 and name HB3
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  ) 3.3 0.7 0.7 volume=0.777 peak=669 ppm1=2.501 ppm2=7.191

assign ( resid 42 and name HE3
  or resid 64 and name HB2
  )
       ( resid 6 and name HE#
  or resid 55 and name HN
  or resid 71 and name HE#
  or resid 74 and name HD1
  or resid 74 and name HH2
  or resid 101 and name HZ
  ) 3.8 0.8 0.8 volume=0.403 peak=670 ppm1=2.876 ppm2=7.291

assign ( resid 71 and name HB3
  )
       ( resid 4 and name HD2
  or resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 95 and name HD21
  or resid 100 and name HD2
  ) 4.1 0.8 0.8 volume=0.257 peak=671 ppm1=2.631 ppm2=6.940

assign ( resid 71 and name HB2
  )
       ( resid 4 and name HD2
  or resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HE#
  or resid 91 and name HD22
  or resid 95 and name HD21
  ) 3.8 0.8 0.8 volume=0.446 peak=672 ppm1=2.854 ppm2=6.931

assign ( resid 29 and name HE3
  or resid 64 and name HB3
  )
       ( resid 4 and name HD2
  or resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 3.8 0.8 0.8 volume=0.472 peak=673 ppm1=2.802 ppm2=6.916

assign ( resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 81 and name HE3
  or resid 81 and name HE2
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 3.3 0.7 0.7 volume=0.990 peak=674 ppm1=2.960 ppm2=7.194

assign ( resid 90 and name HB2
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 97 and name HB3
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  or resid 90 and name HN
  ) 3.6 0.7 0.7 volume=0.466 peak=675 ppm1=1.590 ppm2=8.877

assign ( resid 90 and name HB3
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 4.0 0.8 0.8 volume=0.260 peak=676 ppm1=1.404 ppm2=8.887

assign ( resid 8 and name HB3
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 3.8 0.8 0.8 volume=0.333 peak=677 ppm1=1.452 ppm2=8.555

assign ( resid 8 and name HB2
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.8 0.8 0.8 volume=0.357 peak=678 ppm1=1.701 ppm2=8.540

assign ( resid 90 and name HB2
  or resid 92 and name HB3
  or resid 92 and name HB2
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.6 0.7 0.7 volume=0.477 peak=679 ppm1=1.594 ppm2=8.221

assign ( resid 8 and name HB2
  )
       ( resid 8 and name HN
  or resid 28 and name HN
  or resid 52 and name HN
  or resid 64 and name HD21
  ) 3.4 0.7 0.7 volume=0.649 peak=680 ppm1=1.693 ppm2=7.941

assign ( resid 8 and name HB3
  )
       ( resid 8 and name HN
  or resid 28 and name HN
  or resid 52 and name HN
  or resid 64 and name HD21
  ) 3.6 0.7 0.7 volume=0.475 peak=681 ppm1=1.448 ppm2=7.929

assign ( resid 29 and name HE2
  or resid 42 and name HE3
  or resid 64 and name HB2
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 3.6 0.7 0.7 volume=0.507 peak=682 ppm1=2.864 ppm2=8.595

assign ( resid 29 and name HE3
  or resid 64 and name HB3
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 3.9 0.8 0.8 volume=0.321 peak=683 ppm1=2.802 ppm2=8.604

assign ( resid 13 and name HE3
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 3.7 0.7 0.7 volume=0.412 peak=684 ppm1=3.062 ppm2=8.558

assign ( resid 13 and name HE3
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 106 and name HN
  ) 3.9 0.8 0.8 volume=0.314 peak=685 ppm1=3.062 ppm2=8.370

assign ( resid 13 and name HE2
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 21 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 4.0 0.8 0.8 volume=0.270 peak=686 ppm1=3.186 ppm2=8.536

assign ( resid 13 and name HE2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.8 0.8 0.8 volume=0.341 peak=687 ppm1=3.181 ppm2=8.377

assign ( resid 40 and name HE2
  or resid 72 and name HB2
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 40 and name HG3
  or resid 59 and name HG13
  or resid 83 and name HG2
  ) 3.2 0.6 0.6 volume=1.105 peak=688 ppm1=2.592 ppm2=1.235

assign ( resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 68 and name HB3
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.9 1.0 1.0 volume=0.244 peak=689 ppm1=2.987 ppm2=0.921

assign ( resid 40 and name HE3
  or resid 69 and name HB2
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 40 and name HG3
  or resid 59 and name HG13
  or resid 83 and name HG2
  ) 3.3 0.7 0.7 volume=1.027 peak=690 ppm1=2.445 ppm2=1.236

assign ( resid 40 and name HE2
  or resid 72 and name HB2
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 3.4 0.7 0.7 volume=0.919 peak=691 ppm1=2.594 ppm2=1.106

assign ( resid 40 and name HE3
  or resid 69 and name HB2
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 3.3 0.7 0.7 volume=1.028 peak=692 ppm1=2.440 ppm2=1.105

assign ( resid 29 and name HE2
  or resid 42 and name HE3
  or resid 64 and name HB2
  )
       ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 3.7 0.7 0.7 volume=0.816 peak=693 ppm1=2.875 ppm2=0.792

assign ( resid 29 and name HE2
  or resid 42 and name HE3
  or resid 64 and name HB2
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.9 0.8 0.8 volume=0.658 peak=694 ppm1=2.884 ppm2=1.026

assign ( resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  )
       ( resid 22 and name HD1#
  or resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  ) 3.0 0.6 0.6 volume=1.563 peak=695 ppm1=2.961 ppm2=1.391

assign ( resid 29 and name HE2
  or resid 42 and name HE3
  or resid 64 and name HB2
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 2.9 0.6 0.6 volume=1.698 peak=696 ppm1=2.869 ppm2=1.516

assign ( resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 72 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 2.4 0.5 0.5 volume=6.245 peak=697 ppm1=3.021 ppm2=1.516

assign ( resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 72 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB2
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 2.1 0.3 0.4 volume=13.919 peak=698 ppm1=3.018 ppm2=1.700

assign ( resid 42 and name HE2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 104 and name HB2
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  ) 2.7 0.5 0.5 volume=2.674 peak=699 ppm1=2.975 ppm2=1.793

assign ( resid 40 and name HE2
  or resid 72 and name HB2
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  ) 2.4 0.5 0.5 volume=5.115 peak=700 ppm1=2.595 ppm2=2.447

assign ( resid 40 and name HE3
  or resid 69 and name HB2
  )
       ( resid 7 and name HB3
  or resid 23 and name HB2
  or resid 40 and name HE2
  or resid 71 and name HB3
  or resid 72 and name HB2
  ) 2.4 0.5 0.5 volume=5.367 peak=701 ppm1=2.440 ppm2=2.602

assign ( resid 69 and name HB2
  )
       ( resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.3 0.7 0.7 volume=0.906 peak=702 ppm1=2.439 ppm2=2.166

assign ( resid 69 and name HB3
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 57 and name HB3
  or resid 69 and name HB2
  ) 3.2 0.6 0.6 volume=0.973 peak=703 ppm1=2.153 ppm2=2.459

assign ( resid 34 and name HB3
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 84 and name HA
  ) 3.6 0.7 0.7 volume=0.464 peak=704 ppm1=2.556 ppm2=4.498

assign ( resid 29 and name HE3
  or resid 64 and name HB3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.7 0.7 0.7 volume=0.423 peak=705 ppm1=2.786 ppm2=4.072

assign ( resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  )
       ( resid 23 and name HA
  or resid 30 and name HA
  or resid 44 and name HA
  or resid 68 and name HA
  ) 3.3 0.7 0.7 volume=0.809 peak=706 ppm1=2.936 ppm2=5.186

assign ( resid 68 and name HB2
  )
       ( resid 23 and name HA
  or resid 30 and name HA
  or resid 44 and name HA
  or resid 68 and name HA
  ) 3.6 0.7 0.7 volume=0.480 peak=707 ppm1=2.688 ppm2=5.186

assign ( resid 69 and name HB2
  )
       ( resid 6 and name HE#
  or resid 55 and name HN
  or resid 71 and name HE#
  or resid 74 and name HD1
  or resid 74 and name HH2
  or resid 101 and name HZ
  ) 4.0 0.8 0.8 volume=0.328 peak=708 ppm1=2.459 ppm2=7.295

assign ( resid 68 and name HB2
  )
       ( resid 68 and name HD22
  or resid 72 and name HD#
  or resid 100 and name HD2
  ) 3.8 0.8 0.8 volume=0.399 peak=709 ppm1=2.676 ppm2=7.012

assign ( resid 68 and name HB2
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.7 0.7 0.7 volume=0.404 peak=710 ppm1=2.670 ppm2=8.482

assign ( resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.4 0.7 0.7 volume=0.690 peak=711 ppm1=2.952 ppm2=8.486

assign ( resid 34 and name HB3
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.9 0.8 0.8 volume=0.290 peak=712 ppm1=2.524 ppm2=8.482

assign ( resid 69 and name HB2
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.5 0.7 0.7 volume=0.537 peak=713 ppm1=2.460 ppm2=8.479

assign ( resid 69 and name HB3
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.9 0.8 0.8 volume=0.315 peak=714 ppm1=2.173 ppm2=8.481

assign ( resid 34 and name HB3
  or resid 40 and name HE2
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.8 0.8 0.8 volume=0.330 peak=715 ppm1=2.558 ppm2=8.467

assign ( resid 34 and name HB2
  or resid 42 and name HE2
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 72 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  )
       ( resid 25 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 63 and name HN
  or resid 67 and name HN
  or resid 81 and name HN
  ) 3.9 0.8 0.8 volume=0.303 peak=716 ppm1=3.016 ppm2=8.449

assign ( resid 69 and name HB3
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 4.0 0.8 0.8 volume=0.254 peak=717 ppm1=2.186 ppm2=8.231

assign ( resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  )
       ( resid 6 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 3.6 0.7 0.7 volume=0.485 peak=718 ppm1=2.965 ppm2=8.181

assign ( resid 68 and name HB2
  )
       ( resid 6 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  or resid 92 and name HN
  ) 3.8 0.8 0.8 volume=0.372 peak=719 ppm1=2.690 ppm2=8.172

assign ( resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  )
       ( resid 18 and name HE21
  or resid 68 and name HD21
  or resid 80 and name HN
  or resid 107 and name HN
  ) 3.8 0.8 0.8 volume=0.339 peak=720 ppm1=2.985 ppm2=7.739

assign ( resid 68 and name HB2
  )
       ( resid 18 and name HE21
  or resid 68 and name HD21
  or resid 80 and name HN
  or resid 107 and name HN
  ) 3.5 0.7 0.7 volume=0.610 peak=721 ppm1=2.671 ppm2=7.715

assign ( resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  )
       ( resid 18 and name HE21
  or resid 68 and name HD21
  or resid 80 and name HN
  or resid 107 and name HN
  ) 3.6 0.7 0.7 volume=0.470 peak=722 ppm1=2.948 ppm2=7.717

assign ( resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  )
       ( resid 68 and name HD22
  or resid 72 and name HD#
  or resid 100 and name HD2
  ) 4.0 0.8 0.8 volume=0.323 peak=723 ppm1=2.939 ppm2=7.013

assign ( resid 68 and name HB3
  )
       ( resid 68 and name HD22
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  ) 3.9 0.8 0.8 volume=0.358 peak=724 ppm1=2.980 ppm2=6.991

assign ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 98 and name HB3
  or resid 98 and name HB2
  )
       ( resid 7 and name HN
  or resid 16 and name HN
  or resid 26 and name HN
  or resid 70 and name HN
  or resid 91 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  or resid 105 and name HN
  ) 3.7 0.7 0.7 volume=0.446 peak=725 ppm1=2.644 ppm2=8.279

assign ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 98 and name HB3
  or resid 98 and name HB2
  )
       ( resid 8 and name HN
  or resid 28 and name HN
  or resid 52 and name HN
  or resid 64 and name HD21
  ) 3.5 0.7 0.7 volume=0.570 peak=726 ppm1=2.638 ppm2=7.936

assign ( resid 7 and name HB3
  )
       ( resid 8 and name HN
  or resid 28 and name HN
  or resid 52 and name HN
  or resid 64 and name HD21
  ) 3.6 0.7 0.7 volume=0.474 peak=727 ppm1=2.596 ppm2=7.945

assign ( resid 51 and name HB2
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 62 and name HD21
  or resid 101 and name HE#
  or resid 101 and name HZ
  ) 3.0 0.6 0.6 volume=1.850 peak=728 ppm1=3.211 ppm2=7.338

assign ( resid 51 and name HB3
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 62 and name HD21
  or resid 101 and name HE#
  or resid 101 and name HZ
  ) 3.0 0.6 0.6 volume=1.870 peak=729 ppm1=3.125 ppm2=7.340

assign ( resid 7 and name HB2
  or resid 98 and name HB3
  or resid 98 and name HB2
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 2.8 0.6 0.6 volume=2.342 peak=730 ppm1=2.667 ppm2=4.567

assign ( resid 7 and name HB2
  or resid 98 and name HB3
  or resid 98 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.3 0.9 0.9 volume=0.501 peak=731 ppm1=2.671 ppm2=0.908

assign ( resid 7 and name HB2
  or resid 98 and name HB3
  or resid 98 and name HB2
  )
       ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 32 and name HG12
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 79 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HB3
  or resid 92 and name HG
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  ) 3.6 0.7 0.7 volume=0.519 peak=732 ppm1=2.647 ppm2=1.633

assign ( resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  )
       ( resid 29 and name HN
  or resid 44 and name HN
  or resid 74 and name HZ2
  or resid 84 and name HN
  or resid 91 and name HD21
  or resid 95 and name HD22
  ) 3.5 0.7 0.7 volume=0.629 peak=733 ppm1=2.673 ppm2=7.571

assign ( resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 4.0 0.8 0.8 volume=0.260 peak=734 ppm1=2.667 ppm2=4.477

assign ( resid 84 and name HB2
  or resid 84 and name HB3
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 4.0 0.8 0.8 volume=0.806 peak=735 ppm1=2.677 ppm2=0.633

assign ( resid 82 and name HB2
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.4 0.7 0.7 volume=0.679 peak=736 ppm1=1.855 ppm2=1.597

assign ( resid 9 and name HB
  )
       ( resid 8 and name HD2#
  or resid 9 and name HG2#
  or resid 9 and name HD1#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD1#
  or resid 97 and name HD2#
  or resid 107 and name HG1#
  ) 3.3 0.7 0.7 volume=2.418 peak=737 ppm1=1.769 ppm2=0.871

assign ( resid 82 and name HB3
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 106 and name HB2
  ) 3.5 0.7 0.7 volume=0.617 peak=738 ppm1=1.590 ppm2=1.867

assign ( resid 82 and name HB3
  )
       ( resid 6 and name HB2
  or resid 26 and name HB2
  or resid 33 and name HB2
  or resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  or resid 82 and name HA
  ) 3.6 0.7 0.7 volume=0.471 peak=739 ppm1=1.580 ppm2=3.277

assign ( resid 82 and name HB2
  )
       ( resid 6 and name HB2
  or resid 26 and name HB2
  or resid 33 and name HB2
  or resid 46 and name HB2
  or resid 82 and name HA
  ) 3.5 0.7 0.7 volume=0.567 peak=740 ppm1=1.848 ppm2=3.259

assign ( resid 82 and name HB3
  )
       ( resid 82 and name HN
  ) 3.8 0.8 0.8 volume=0.343 peak=741 ppm1=1.594 ppm2=9.259

assign ( resid 82 and name HB2
  )
       ( resid 82 and name HN
  ) 3.9 0.8 0.8 volume=0.312 peak=742 ppm1=1.852 ppm2=9.242

assign ( resid 9 and name HB
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.5 0.7 0.7 volume=0.548 peak=743 ppm1=1.775 ppm2=8.541

assign ( resid 9 and name HB
  )
       ( resid 7 and name HN
  or resid 10 and name HN
  or resid 26 and name HN
  or resid 105 and name HN
  ) 3.6 0.7 0.7 volume=0.466 peak=744 ppm1=1.771 ppm2=8.324

assign ( resid 6 and name HB3
  or resid 101 and name HB3
  )
       ( resid 6 and name HD#
  or resid 51 and name HE#
  or resid 57 and name HD21
  or resid 71 and name HE#
  or resid 74 and name HZ3
  or resid 74 and name HD1
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 3.1 0.6 0.6 volume=1.606 peak=745 ppm1=3.016 ppm2=7.239

assign ( resid 6 and name HB3
  )
       ( resid 6 and name HD#
  or resid 51 and name HE#
  or resid 57 and name HD21
  or resid 71 and name HE#
  or resid 74 and name HZ3
  or resid 74 and name HD1
  or resid 74 and name HH2
  or resid 101 and name HD#
  ) 3.3 0.7 0.7 volume=1.151 peak=746 ppm1=2.976 ppm2=7.243

assign ( resid 101 and name HB2
  )
       ( resid 6 and name HD#
  or resid 51 and name HE#
  or resid 57 and name HD21
  or resid 71 and name HE#
  or resid 74 and name HZ3
  or resid 74 and name HD1
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 3.2 0.6 0.6 volume=1.316 peak=747 ppm1=3.122 ppm2=7.241

assign ( resid 6 and name HB2
  )
       ( resid 6 and name HD#
  or resid 51 and name HE#
  or resid 71 and name HE#
  or resid 74 and name HZ3
  or resid 74 and name HD1
  or resid 74 and name HH2
  or resid 101 and name HD#
  ) 3.3 0.7 0.7 volume=1.090 peak=748 ppm1=3.231 ppm2=7.247

assign ( resid 101 and name HB3
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 69 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.0 0.6 0.6 volume=1.422 peak=749 ppm1=3.019 ppm2=4.565

assign ( resid 101 and name HB2
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.0 0.6 0.6 volume=1.595 peak=750 ppm1=3.124 ppm2=4.560

assign ( resid 9 and name HB
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 56 and name HA
  or resid 59 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.6 0.7 0.7 volume=0.522 peak=751 ppm1=1.768 ppm2=4.313

assign ( resid 9 and name HB
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.3 0.7 0.7 volume=0.861 peak=752 ppm1=1.778 ppm2=1.477

assign ( resid 9 and name HB
  )
       ( resid 9 and name HG13
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HG2
  or resid 42 and name HG2
  ) 3.6 0.7 0.7 volume=0.558 peak=753 ppm1=1.772 ppm2=1.130

assign ( resid 6 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 8 and name HD2#
  or resid 9 and name HG2#
  or resid 9 and name HD1#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD1#
  or resid 97 and name HD2#
  or resid 107 and name HG1#
  ) 4.6 0.9 0.9 volume=0.332 peak=754 ppm1=3.228 ppm2=0.875

assign ( resid 6 and name HB3
  or resid 101 and name HB3
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.4 0.9 0.9 volume=0.430 peak=755 ppm1=3.006 ppm2=0.902

assign ( resid 101 and name HB3
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HG
  or resid 83 and name HB3
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.6 0.7 0.7 volume=0.468 peak=756 ppm1=3.020 ppm2=1.709

assign ( resid 48 and name HB3
  or resid 57 and name HB2
  )
       ( resid 27 and name HB3
  or resid 33 and name HB3
  or resid 34 and name HB3
  or resid 57 and name HB3
  ) 3.1 0.6 0.6 volume=1.106 peak=757 ppm1=2.864 ppm2=2.504

assign ( resid 57 and name HB3
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 3.2 0.6 0.6 volume=1.016 peak=758 ppm1=2.493 ppm2=2.864

assign ( resid 48 and name HB2
  or resid 62 and name HB3
  or resid 62 and name HB2
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 4.0 0.8 0.8 volume=0.260 peak=759 ppm1=3.015 ppm2=4.474

assign ( resid 48 and name HB3
  or resid 57 and name HB2
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 3.1 0.6 0.6 volume=1.257 peak=760 ppm1=2.876 ppm2=4.479

assign ( resid 48 and name HB2
  or resid 62 and name HB3
  or resid 62 and name HB2
  )
       ( resid 49 and name HN
  ) 3.9 0.8 0.8 volume=0.283 peak=761 ppm1=3.013 ppm2=9.171

assign ( resid 48 and name HB3
  or resid 57 and name HB2
  )
       ( resid 49 and name HN
  ) 3.6 0.7 0.7 volume=0.461 peak=762 ppm1=2.878 ppm2=9.164

assign ( resid 48 and name HB3
  or resid 57 and name HB2
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.7 0.7 0.7 volume=0.386 peak=763 ppm1=2.858 ppm2=8.551

assign ( resid 48 and name HB2
  or resid 62 and name HB3
  or resid 62 and name HB2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.3 0.7 0.7 volume=0.900 peak=764 ppm1=3.016 ppm2=8.389

assign ( resid 48 and name HB3
  or resid 57 and name HB2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.4 0.7 0.7 volume=0.674 peak=765 ppm1=2.883 ppm2=8.390

assign ( resid 48 and name HB2
  or resid 62 and name HB3
  or resid 62 and name HB2
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 100 and name HE1
  ) 3.6 0.7 0.7 volume=0.507 peak=766 ppm1=3.032 ppm2=7.846

assign ( resid 48 and name HB2
  or resid 62 and name HB3
  or resid 62 and name HB2
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 100 and name HE1
  ) 3.4 0.7 0.7 volume=0.638 peak=767 ppm1=2.993 ppm2=7.848

assign ( resid 48 and name HB3
  or resid 57 and name HB2
  )
       ( resid 27 and name HN
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 3.8 0.8 0.8 volume=0.420 peak=768 ppm1=2.855 ppm2=7.193

assign ( resid 57 and name HB3
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 3.8 0.8 0.8 volume=0.333 peak=769 ppm1=2.498 ppm2=8.559

assign ( resid 57 and name HB2
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  ) 3.9 0.8 0.8 volume=0.309 peak=770 ppm1=2.846 ppm2=7.656

assign ( resid 57 and name HB3
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  ) 4.0 0.8 0.8 volume=0.274 peak=771 ppm1=2.486 ppm2=7.663

assign ( resid 57 and name HB3
  )
       ( resid 27 and name HN
  or resid 51 and name HE#
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 4.0 0.8 0.8 volume=0.303 peak=772 ppm1=2.494 ppm2=7.200

assign ( resid 48 and name HB2
  or resid 62 and name HB3
  or resid 62 and name HB2
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 62 and name HD21
  or resid 101 and name HE#
  ) 3.8 0.8 0.8 volume=0.472 peak=773 ppm1=2.990 ppm2=7.358

assign ( resid 48 and name HB2
  or resid 62 and name HB3
  or resid 62 and name HB2
  )
       ( resid 62 and name HD22
  ) 3.4 0.7 0.7 volume=0.677 peak=774 ppm1=3.005 ppm2=6.758

assign ( resid 57 and name HB3
  )
       ( resid 57 and name HD22
  ) 3.9 0.8 0.8 volume=0.286 peak=775 ppm1=2.486 ppm2=6.629

assign ( resid 48 and name HB3
  or resid 57 and name HB2
  )
       ( resid 57 and name HD22
  ) 3.8 0.8 0.8 volume=0.354 peak=776 ppm1=2.849 ppm2=6.620

assign ( resid 59 and name HB
  )
       ( resid 9 and name HA
  or resid 14 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 106 and name HA
  ) 3.6 0.7 0.7 volume=0.477 peak=777 ppm1=1.952 ppm2=4.339

assign ( resid 48 and name HB2
  or resid 62 and name HB3
  or resid 62 and name HB2
  )
       ( resid 5 and name HB2
  or resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 3.8 0.8 0.8 volume=0.367 peak=778 ppm1=3.023 ppm2=1.940

assign ( resid 48 and name HB3
  or resid 57 and name HB2
  )
       ( resid 5 and name HB2
  or resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 4.0 0.8 0.8 volume=0.274 peak=779 ppm1=2.876 ppm2=1.941

assign ( resid 59 and name HB
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 4.0 0.8 0.8 volume=0.258 peak=780 ppm1=1.965 ppm2=1.494

assign ( resid 59 and name HB
  )
       ( resid 12 and name HG
  or resid 22 and name HD1#
  or resid 40 and name HB3
  or resid 55 and name HB#
  or resid 59 and name HG12
  ) 4.1 0.8 0.8 volume=0.309 peak=781 ppm1=1.958 ppm2=1.337

assign ( resid 59 and name HB
  )
       ( resid 21 and name HB3
  or resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  ) 3.6 0.7 0.7 volume=0.712 peak=782 ppm1=1.957 ppm2=1.073

assign ( resid 59 and name HB
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.9 1.0 1.0 volume=0.247 peak=783 ppm1=1.966 ppm2=0.909

assign ( resid 59 and name HB
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 59 and name HD1#
  ) 4.3 0.9 0.9 volume=0.503 peak=784 ppm1=1.958 ppm2=0.590

assign ( resid 57 and name HB2
  or resid 95 and name HB2
  )
       ( resid 3 and name HG2
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  ) 3.9 0.8 0.8 volume=0.307 peak=785 ppm1=2.841 ppm2=1.612

assign ( resid 91 and name HB2
  or resid 95 and name HB3
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.7 0.7 0.7 volume=0.388 peak=786 ppm1=2.793 ppm2=1.597

assign ( resid 48 and name HB2
  or resid 62 and name HB3
  or resid 62 and name HB2
  )
       ( resid 8 and name HB2
  or resid 12 and name HB3
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 104 and name HB3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  or resid 106 and name HB3
  ) 3.7 0.7 0.7 volume=0.392 peak=787 ppm1=3.018 ppm2=1.715

assign ( resid 48 and name HB2
  or resid 62 and name HB3
  or resid 62 and name HB2
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.9 0.8 0.8 volume=0.316 peak=788 ppm1=2.997 ppm2=1.588

assign ( resid 48 and name HB2
  or resid 62 and name HB3
  or resid 62 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.6 0.9 0.9 volume=0.357 peak=789 ppm1=3.007 ppm2=0.894

assign ( resid 48 and name HB3
  or resid 57 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.9 1.0 1.0 volume=0.229 peak=790 ppm1=2.868 ppm2=0.897

assign ( resid 57 and name HB2
  or resid 95 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.3 0.9 0.9 volume=0.502 peak=791 ppm1=2.832 ppm2=0.894

assign ( resid 91 and name HB2
  or resid 95 and name HB3
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.1 0.8 0.8 volume=0.636 peak=792 ppm1=2.781 ppm2=0.888

assign ( resid 91 and name HB2
  or resid 95 and name HB3
  )
       ( resid 8 and name HD2#
  or resid 9 and name HG2#
  or resid 9 and name HD1#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 4.2 0.8 0.8 volume=0.621 peak=793 ppm1=2.780 ppm2=0.849

assign ( resid 91 and name HB3
  )
       ( resid 8 and name HD2#
  or resid 9 and name HG2#
  or resid 9 and name HD1#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 4.4 0.9 0.9 volume=0.473 peak=794 ppm1=2.701 ppm2=0.850

assign ( resid 48 and name HB3
  or resid 57 and name HB2
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 100 and name HE1
  ) 3.9 0.8 0.8 volume=0.316 peak=795 ppm1=2.876 ppm2=7.855

assign ( resid 60 and name HB
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.5 0.7 0.7 volume=0.564 peak=796 ppm1=2.138 ppm2=8.890

assign ( resid 60 and name HB
  )
       ( resid 6 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 3.8 0.8 0.8 volume=0.349 peak=797 ppm1=2.134 ppm2=8.180

assign ( resid 36 and name HB3
  )
       ( resid 27 and name HN
  or resid 36 and name HD#
  ) 3.7 0.7 0.7 volume=0.596 peak=798 ppm1=3.322 ppm2=7.154

assign ( resid 36 and name HB2
  )
       ( resid 27 and name HN
  or resid 36 and name HD#
  or resid 83 and name HN
  ) 3.7 0.7 0.7 volume=0.467 peak=799 ppm1=2.730 ppm2=7.164

assign ( resid 36 and name HB3
  )
       ( resid 10 and name HA
  or resid 36 and name HA
  or resid 46 and name HA
  ) 4.0 0.8 0.8 volume=0.275 peak=800 ppm1=3.315 ppm2=4.932

assign ( resid 36 and name HB2
  )
       ( resid 10 and name HA
  or resid 36 and name HA
  or resid 46 and name HA
  ) 3.8 0.8 0.8 volume=0.370 peak=801 ppm1=2.748 ppm2=4.949

assign ( resid 12 and name HB3
  )
       ( resid 12 and name HA
  or resid 28 and name HA2
  ) 3.9 0.8 0.8 volume=0.293 peak=802 ppm1=1.751 ppm2=3.768

assign ( resid 12 and name HB2
  )
       ( resid 12 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 4.0 0.8 0.8 volume=0.252 peak=803 ppm1=2.058 ppm2=3.751

assign ( resid 36 and name HB2
  )
       ( resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  or resid 58 and name HB3
  or resid 74 and name HB3
  ) 3.2 0.6 0.6 volume=0.973 peak=804 ppm1=2.727 ppm2=3.323

assign ( resid 36 and name HB3
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 91 and name HB3
  ) 3.1 0.6 0.6 volume=1.122 peak=805 ppm1=3.317 ppm2=2.739

assign ( resid 12 and name HB2
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.3 0.7 0.7 volume=0.826 peak=806 ppm1=2.068 ppm2=1.761

assign ( resid 12 and name HB3
  )
       ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 25 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.2 0.6 0.6 volume=0.944 peak=807 ppm1=1.763 ppm2=2.061

assign ( resid 12 and name HB2
  )
       ( resid 12 and name HG
  or resid 55 and name HB#
  or resid 59 and name HG12
  or resid 83 and name HG3
  ) 3.9 0.8 0.8 volume=0.393 peak=808 ppm1=2.060 ppm2=1.313

assign ( resid 12 and name HB3
  )
       ( resid 12 and name HG
  or resid 55 and name HB#
  or resid 59 and name HG12
  or resid 83 and name HG3
  ) 4.1 0.8 0.8 volume=0.273 peak=809 ppm1=1.749 ppm2=1.320

assign ( resid 12 and name HB3
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 4.3 0.9 0.9 volume=0.484 peak=810 ppm1=1.757 ppm2=0.636

assign ( resid 12 and name HB2
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  ) 4.2 0.8 0.8 volume=0.599 peak=811 ppm1=2.051 ppm2=0.637

assign ( resid 60 and name HB
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.1 0.8 0.8 volume=0.481 peak=812 ppm1=2.141 ppm2=1.033

assign ( resid 12 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.9 0.8 0.8 volume=0.919 peak=813 ppm1=2.047 ppm2=0.892

assign ( resid 60 and name HB
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.0 0.8 0.8 volume=0.831 peak=814 ppm1=2.119 ppm2=0.898

assign ( resid 12 and name HB3
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.2 0.8 0.8 volume=0.569 peak=815 ppm1=1.744 ppm2=0.892

assign ( resid 60 and name HB
  )
       ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  or resid 90 and name HD1#
  ) 4.1 0.8 0.8 volume=0.484 peak=816 ppm1=2.123 ppm2=0.784

assign ( resid 89 and name HB
  )
       ( resid 11 and name HN
  or resid 36 and name HN
  or resid 89 and name HN
  ) 3.7 0.7 0.7 volume=0.449 peak=817 ppm1=1.953 ppm2=8.748

assign ( resid 89 and name HB
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 3.7 0.7 0.7 volume=0.399 peak=818 ppm1=1.954 ppm2=1.777

assign ( resid 89 and name HB
  )
       ( resid 29 and name HD3
  or resid 44 and name HG3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.6 0.7 0.7 volume=0.490 peak=819 ppm1=1.937 ppm2=1.415

assign ( resid 89 and name HB
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.6 0.7 0.7 volume=1.510 peak=820 ppm1=1.947 ppm2=0.921

assign ( resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.3 0.7 0.7 volume=2.438 peak=821 ppm1=2.352 ppm2=0.919

assign ( resid 24 and name HG2
  or resid 24 and name HG3
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 107 and name HB
  ) 3.2 0.6 0.6 volume=1.053 peak=822 ppm1=2.385 ppm2=2.115

assign ( resid 47 and name HG3
  or resid 47 and name HG2
  )
       ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.0 0.6 0.6 volume=1.487 peak=823 ppm1=2.337 ppm2=2.074

assign ( resid 102 and name HG2
  or resid 102 and name HG3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 2.3 0.5 0.5 volume=6.847 peak=824 ppm1=2.208 ppm2=1.998

assign ( resid 102 and name HG2
  or resid 102 and name HG3
  )
       ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 2.5 0.5 0.5 volume=4.252 peak=825 ppm1=2.205 ppm2=1.924

assign ( resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.0 0.6 0.6 volume=1.367 peak=826 ppm1=2.343 ppm2=4.080

assign ( resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  ) 3.2 0.6 0.6 volume=0.937 peak=827 ppm1=2.372 ppm2=9.010

assign ( resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  )
       ( resid 47 and name HN
  or resid 86 and name HN
  ) 3.3 0.7 0.7 volume=0.857 peak=828 ppm1=2.347 ppm2=8.813

assign ( resid 24 and name HG2
  or resid 24 and name HG3
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 81 and name HN
  or resid 106 and name HN
  ) 3.5 0.7 0.7 volume=0.573 peak=829 ppm1=2.383 ppm2=8.413

assign ( resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.3 0.7 0.7 volume=0.797 peak=830 ppm1=2.348 ppm2=8.402

assign ( resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  )
       ( resid 6 and name HN
  or resid 16 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.7 0.7 0.7 volume=0.388 peak=831 ppm1=2.366 ppm2=8.223

assign ( resid 47 and name HG3
  or resid 47 and name HG2
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.8 0.8 0.8 volume=0.350 peak=832 ppm1=2.332 ppm2=8.226

assign ( resid 47 and name HG3
  or resid 47 and name HG2
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 100 and name HE1
  ) 4.0 0.8 0.8 volume=0.248 peak=833 ppm1=2.342 ppm2=7.854

assign ( resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 62 and name HD21
  or resid 101 and name HE#
  or resid 101 and name HZ
  ) 3.9 0.8 0.8 volume=0.405 peak=834 ppm1=2.355 ppm2=7.334

assign ( resid 102 and name HG2
  or resid 102 and name HG3
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.3 0.7 0.7 volume=0.885 peak=835 ppm1=2.209 ppm2=4.239

assign ( resid 24 and name HG2
  or resid 24 and name HG3
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  or resid 106 and name HB3
  ) 3.6 0.7 0.7 volume=0.495 peak=836 ppm1=2.377 ppm2=1.712

assign ( resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 60 and name HG12
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.9 0.8 0.8 volume=0.310 peak=837 ppm1=2.356 ppm2=1.521

assign ( resid 40 and name HB2
  )
       ( resid 22 and name HD1#
  or resid 29 and name HD3
  or resid 40 and name HB3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  ) 3.8 0.8 0.8 volume=0.389 peak=838 ppm1=2.046 ppm2=1.389

assign ( resid 40 and name HB2
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 40 and name HG3
  or resid 59 and name HG13
  or resid 83 and name HG2
  ) 3.8 0.8 0.8 volume=0.397 peak=839 ppm1=2.054 ppm2=1.219

assign ( resid 40 and name HB3
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 40 and name HG3
  or resid 59 and name HG13
  or resid 83 and name HG2
  ) 3.9 0.8 0.8 volume=0.375 peak=840 ppm1=1.368 ppm2=1.237

assign ( resid 40 and name HB3
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 4.2 0.8 0.8 volume=0.259 peak=841 ppm1=1.374 ppm2=1.102

assign ( resid 32 and name HB
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 3.9 0.8 0.8 volume=0.321 peak=842 ppm1=3.106 ppm2=8.627

assign ( resid 32 and name HB
  )
       ( resid 14 and name HE21
  or resid 18 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 68 and name HD21
  ) 3.6 0.7 0.7 volume=0.477 peak=843 ppm1=3.140 ppm2=7.685

assign ( resid 10 and name HB2
  )
       ( resid 11 and name HN
  or resid 89 and name HN
  ) 4.0 0.8 0.8 volume=0.266 peak=844 ppm1=1.964 ppm2=8.757

assign ( resid 10 and name HB2
  )
       ( resid 7 and name HN
  or resid 10 and name HN
  or resid 26 and name HN
  or resid 105 and name HN
  ) 3.8 0.8 0.8 volume=0.350 peak=845 ppm1=1.963 ppm2=8.324

assign ( resid 10 and name HB3
  )
       ( resid 7 and name HN
  or resid 10 and name HN
  or resid 26 and name HN
  or resid 105 and name HN
  ) 3.5 0.7 0.7 volume=0.591 peak=846 ppm1=1.809 ppm2=8.319

assign ( resid 75 and name HG3
  or resid 75 and name HG2
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.7 0.7 0.7 volume=0.446 peak=847 ppm1=2.385 ppm2=8.124

assign ( resid 75 and name HG3
  or resid 75 and name HG2
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 4.0 0.8 0.8 volume=0.263 peak=848 ppm1=2.400 ppm2=4.403

assign ( resid 10 and name HB2
  )
       ( resid 10 and name HA
  or resid 36 and name HA
  or resid 46 and name HA
  ) 3.9 0.8 0.8 volume=0.300 peak=849 ppm1=1.972 ppm2=4.943

assign ( resid 10 and name HB3
  )
       ( resid 10 and name HA
  or resid 36 and name HA
  or resid 46 and name HA
  ) 4.0 0.8 0.8 volume=0.259 peak=850 ppm1=1.808 ppm2=4.953

assign ( resid 10 and name HB2
  )
       ( resid 10 and name HG3
  or resid 34 and name HB3
  or resid 40 and name HE2
  ) 3.7 0.7 0.7 volume=0.388 peak=851 ppm1=1.972 ppm2=2.555

assign ( resid 10 and name HB3
  )
       ( resid 10 and name HG3
  or resid 34 and name HB3
  or resid 40 and name HE2
  ) 3.9 0.8 0.8 volume=0.320 peak=852 ppm1=1.808 ppm2=2.563

assign ( resid 10 and name HB2
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 3.7 0.7 0.7 volume=0.388 peak=853 ppm1=1.958 ppm2=2.439

assign ( resid 10 and name HB2
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 4.1 0.8 0.8 volume=0.243 peak=854 ppm1=1.964 ppm2=2.138

assign ( resid 10 and name HB3
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.7 0.7 0.7 volume=0.421 peak=855 ppm1=1.820 ppm2=2.136

assign ( resid 10 and name HB3
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 4.1 0.8 0.8 volume=0.218 peak=856 ppm1=1.816 ppm2=2.442

assign ( resid 10 and name HB3
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.2 0.6 0.6 volume=1.069 peak=857 ppm1=1.816 ppm2=1.972

assign ( resid 10 and name HB2
  )
       ( resid 9 and name HB
  or resid 10 and name HB3
  or resid 13 and name HD3
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB2
  ) 3.0 0.6 0.6 volume=1.369 peak=858 ppm1=1.975 ppm2=1.815

assign ( resid 10 and name HB2
  )
       ( resid 12 and name HG
  or resid 55 and name HB#
  or resid 59 and name HG12
  or resid 83 and name HG3
  ) 4.2 0.8 0.8 volume=0.241 peak=859 ppm1=1.989 ppm2=1.320

assign ( resid 75 and name HG3
  or resid 75 and name HG2
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  or resid 83 and name HG2
  ) 4.0 0.8 0.8 volume=0.335 peak=860 ppm1=2.379 ppm2=1.251

assign ( resid 75 and name HG3
  or resid 75 and name HG2
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  or resid 83 and name HG3
  ) 4.0 0.8 0.8 volume=0.331 peak=861 ppm1=2.408 ppm2=1.255

assign ( resid 32 and name HB
  )
       ( resid 8 and name HG
  or resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 78 and name HB2
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 4.0 0.8 0.8 volume=0.257 peak=862 ppm1=3.119 ppm2=1.675

assign ( resid 32 and name HB
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 4.0 0.8 0.8 volume=0.266 peak=863 ppm1=3.120 ppm2=1.565

assign ( resid 32 and name HB
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  or resid 107 and name HG2#
  ) 3.9 0.8 0.8 volume=0.855 peak=864 ppm1=3.117 ppm2=0.949

assign ( resid 10 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.2 0.8 0.8 volume=0.606 peak=865 ppm1=1.977 ppm2=0.889

assign ( resid 10 and name HB3
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.2 0.8 0.8 volume=0.595 peak=866 ppm1=1.811 ppm2=0.892

assign ( resid 10 and name HB2
  )
       ( resid 12 and name HD1#
  or resid 45 and name HG1#
  ) 4.4 0.9 0.9 volume=0.425 peak=867 ppm1=1.971 ppm2=0.639

assign ( resid 10 and name HB3
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 4.5 0.9 0.9 volume=0.369 peak=868 ppm1=1.825 ppm2=0.628

assign ( resid 67 and name HB
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 2.9 0.6 0.6 volume=5.093 peak=869 ppm1=2.168 ppm2=0.921

assign ( resid 41 and name HB2
  )
       ( resid 26 and name HB2
  or resid 33 and name HB2
  or resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  or resid 74 and name HB3
  ) 3.8 0.8 0.8 volume=0.379 peak=870 ppm1=1.933 ppm2=3.305

assign ( resid 67 and name HB
  )
       ( resid 6 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 3.3 0.7 0.7 volume=0.791 peak=871 ppm1=2.171 ppm2=8.179

assign ( resid 67 and name HB
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.7 0.7 0.7 volume=0.421 peak=872 ppm1=2.180 ppm2=8.479

assign ( resid 41 and name HB3
  or resid 41 and name HB2
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  ) 3.8 0.8 0.8 volume=0.353 peak=873 ppm1=1.917 ppm2=7.648

assign ( resid 41 and name HB2
  )
       ( resid 68 and name HD22
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  ) 4.0 0.8 0.8 volume=0.302 peak=874 ppm1=1.928 ppm2=6.985

assign ( resid 41 and name HB2
  )
       ( resid 41 and name HA
  or resid 64 and name HA
  or resid 73 and name HA
  or resid 87 and name HA
  ) 3.7 0.7 0.7 volume=0.394 peak=875 ppm1=1.923 ppm2=5.088

assign ( resid 41 and name HB3
  or resid 41 and name HB2
  )
       ( resid 41 and name HA
  or resid 64 and name HA
  or resid 73 and name HA
  or resid 87 and name HA
  ) 4.0 0.8 0.8 volume=0.247 peak=876 ppm1=1.895 ppm2=5.077

assign ( resid 67 and name HB
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 2.9 0.6 0.6 volume=1.701 peak=877 ppm1=2.170 ppm2=4.408

assign ( resid 29 and name HB3
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.4 0.7 0.7 volume=0.652 peak=878 ppm1=1.033 ppm2=1.589

assign ( resid 29 and name HB2
  )
       ( resid 21 and name HB3
  or resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 40 and name HD3
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.6 0.7 0.7 volume=0.782 peak=879 ppm1=1.588 ppm2=1.048

assign ( resid 45 and name HB
  )
       ( resid 12 and name HD1#
  or resid 45 and name HG1#
  ) 4.1 0.8 0.8 volume=0.714 peak=880 ppm1=2.415 ppm2=0.639

assign ( resid 18 and name HG3
  or resid 54 and name HG2
  or resid 54 and name HG3
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG1#
  ) 3.8 0.8 0.8 volume=0.817 peak=881 ppm1=2.378 ppm2=0.959

assign ( resid 45 and name HB
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 4.0 0.8 0.8 volume=0.559 peak=882 ppm1=2.418 ppm2=0.801

assign ( resid 18 and name HG3
  or resid 54 and name HG2
  or resid 54 and name HG3
  )
       ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 25 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 2.6 0.5 0.5 volume=3.134 peak=883 ppm1=2.374 ppm2=2.065

assign ( resid 29 and name HB2
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.8 0.8 0.8 volume=0.348 peak=884 ppm1=1.585 ppm2=4.079

assign ( resid 29 and name HB3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.7 0.7 0.7 volume=0.403 peak=885 ppm1=1.041 ppm2=4.075

assign ( resid 29 and name HB2
  )
       ( resid 29 and name HN
  or resid 54 and name HE22
  or resid 74 and name HZ2
  or resid 84 and name HN
  or resid 91 and name HD21
  ) 3.6 0.7 0.7 volume=0.511 peak=886 ppm1=1.587 ppm2=7.549

assign ( resid 29 and name HB3
  )
       ( resid 29 and name HN
  or resid 74 and name HZ2
  or resid 84 and name HN
  or resid 91 and name HD21
  ) 4.0 0.8 0.8 volume=0.260 peak=887 ppm1=1.056 ppm2=7.550

assign ( resid 45 and name HB
  )
       ( resid 46 and name HN
  ) 3.7 0.7 0.7 volume=0.419 peak=888 ppm1=2.431 ppm2=9.737

assign ( resid 45 and name HB
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 4.0 0.8 0.8 volume=0.253 peak=889 ppm1=2.424 ppm2=8.124

assign ( resid 18 and name HG3
  or resid 54 and name HG2
  or resid 54 and name HG3
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 3.3 0.7 0.7 volume=0.779 peak=890 ppm1=2.378 ppm2=8.604

assign ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 92 and name HA
  or resid 106 and name HA
  ) 3.1 0.6 0.6 volume=1.143 peak=891 ppm1=2.434 ppm2=4.369

assign ( resid 18 and name HG3
  or resid 54 and name HG2
  or resid 54 and name HG3
  )
       ( resid 1 and name HB3
  or resid 2 and name HB2
  or resid 31 and name HD3
  or resid 50 and name HB3
  or resid 76 and name HA
  or resid 93 and name HA1
  or resid 94 and name HB3
  ) 3.7 0.7 0.7 volume=0.428 peak=892 ppm1=2.375 ppm2=3.911

assign ( resid 5 and name HG3
  or resid 5 and name HG2
  )
       ( resid 3 and name HB2
  or resid 5 and name HB2
  or resid 13 and name HG2
  or resid 13 and name HD2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  ) 2.2 0.4 0.4 volume=9.229 peak=893 ppm1=2.120 ppm2=1.902

assign ( resid 23 and name HB3
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 3.8 0.8 0.8 volume=0.372 peak=894 ppm1=3.468 ppm2=2.846

assign ( resid 23 and name HB3
  )
       ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 23 and name HB2
  or resid 58 and name HB2
  or resid 71 and name HB3
  or resid 72 and name HB2
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 3.9 0.8 0.8 volume=0.294 peak=895 ppm1=3.498 ppm2=2.629

assign ( resid 23 and name HB3
  )
       ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.8 0.8 0.8 volume=0.363 peak=896 ppm1=3.495 ppm2=2.386

assign ( resid 5 and name HG3
  or resid 5 and name HG2
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 19 and name HB
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 2.9 0.6 0.6 volume=1.762 peak=897 ppm1=2.118 ppm2=4.218

assign ( resid 23 and name HB2
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  ) 3.6 0.7 0.7 volume=0.504 peak=898 ppm1=2.615 ppm2=3.489

assign ( resid 23 and name HB3
  )
       ( resid 23 and name HA
  or resid 44 and name HA
  or resid 68 and name HA
  ) 3.8 0.8 0.8 volume=0.380 peak=899 ppm1=3.482 ppm2=5.168

assign ( resid 23 and name HB2
  )
       ( resid 23 and name HA
  or resid 44 and name HA
  or resid 68 and name HA
  ) 3.9 0.8 0.8 volume=0.303 peak=900 ppm1=2.596 ppm2=5.165

assign ( resid 23 and name HB3
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  or resid 42 and name HN
  ) 3.5 0.7 0.7 volume=0.586 peak=901 ppm1=3.485 ppm2=9.000

assign ( resid 23 and name HB2
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  ) 3.6 0.7 0.7 volume=0.496 peak=902 ppm1=2.631 ppm2=9.003

assign ( resid 18 and name HG3
  or resid 54 and name HG2
  or resid 54 and name HG3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 4.0 0.8 0.8 volume=0.270 peak=903 ppm1=2.384 ppm2=4.071

assign ( resid 18 and name HG3
  or resid 54 and name HG2
  or resid 54 and name HG3
  )
       ( resid 39 and name HD2
  or resid 39 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 4.0 0.8 0.8 volume=0.277 peak=904 ppm1=2.370 ppm2=3.633

assign ( resid 103 and name HB2
  or resid 104 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB2
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 2.6 0.5 0.5 volume=3.472 peak=905 ppm1=1.830 ppm2=1.456

assign ( resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 2.5 0.5 0.5 volume=4.117 peak=906 ppm1=1.763 ppm2=1.455

assign ( resid 10 and name HG3
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.7 0.7 0.7 volume=1.163 peak=907 ppm1=2.547 ppm2=0.901

assign ( resid 10 and name HG3
  )
       ( resid 12 and name HD1#
  or resid 45 and name HG1#
  ) 4.6 0.9 0.9 volume=0.328 peak=908 ppm1=2.568 ppm2=0.642

assign ( resid 14 and name HG2
  or resid 14 and name HG3
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 2.8 0.6 0.6 volume=2.623 peak=909 ppm1=2.474 ppm2=2.133

assign ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 2.7 0.5 0.5 volume=2.671 peak=910 ppm1=2.440 ppm2=2.135

assign ( resid 14 and name HG2
  or resid 14 and name HG3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 2.8 0.6 0.6 volume=2.018 peak=911 ppm1=2.478 ppm2=1.995

assign ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 2.8 0.6 0.6 volume=2.310 peak=912 ppm1=2.442 ppm2=1.993

assign ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  )
       ( resid 15 and name HD3
  or resid 39 and name HD2
  or resid 39 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 3.6 0.7 0.7 volume=0.486 peak=913 ppm1=2.461 ppm2=3.607

assign ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.9 0.8 0.8 volume=0.286 peak=914 ppm1=2.460 ppm2=4.080

assign ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  )
       ( resid 41 and name HA
  or resid 73 and name HA
  or resid 87 and name HA
  ) 3.7 0.7 0.7 volume=0.438 peak=915 ppm1=2.432 ppm2=5.105

assign ( resid 10 and name HG3
  )
       ( resid 41 and name HA
  or resid 64 and name HA
  or resid 73 and name HA
  or resid 87 and name HA
  ) 3.8 0.8 0.8 volume=0.372 peak=916 ppm1=2.545 ppm2=5.095

assign ( resid 10 and name HG3
  )
       ( resid 10 and name HA
  or resid 36 and name HA
  or resid 46 and name HA
  ) 3.7 0.7 0.7 volume=0.391 peak=917 ppm1=2.549 ppm2=4.921

assign ( resid 10 and name HG2
  )
       ( resid 10 and name HA
  or resid 36 and name HA
  or resid 46 and name HA
  ) 3.9 0.8 0.8 volume=0.294 peak=918 ppm1=2.416 ppm2=4.926

assign ( resid 103 and name HB2
  or resid 104 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB2
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.9 0.6 0.6 volume=1.946 peak=919 ppm1=1.830 ppm2=4.295

assign ( resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.9 0.6 0.6 volume=1.882 peak=920 ppm1=1.758 ppm2=4.295

assign ( resid 14 and name HG2
  or resid 14 and name HG3
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  or resid 106 and name HA
  ) 3.2 0.6 0.6 volume=0.953 peak=921 ppm1=2.469 ppm2=4.382

assign ( resid 17 and name HB
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.0 0.6 0.6 volume=1.468 peak=922 ppm1=2.261 ppm2=4.269

assign ( resid 18 and name HG3
  or resid 54 and name HG2
  or resid 54 and name HG3
  )
       ( resid 9 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 106 and name HA
  ) 4.0 0.8 0.8 volume=0.273 peak=923 ppm1=2.362 ppm2=4.339

assign ( resid 15 and name HB2
  or resid 39 and name HB2
  )
       ( resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 3.6 0.7 0.7 volume=0.491 peak=924 ppm1=1.999 ppm2=3.706

assign ( resid 13 and name HB3
  or resid 15 and name HB3
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 106 and name HB2
  )
       ( resid 12 and name HA
  or resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 3.6 0.7 0.7 volume=0.455 peak=925 ppm1=1.847 ppm2=3.713

assign ( resid 13 and name HB3
  or resid 15 and name HB3
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 106 and name HB2
  )
       ( resid 15 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 4.1 0.8 0.8 volume=0.239 peak=926 ppm1=1.857 ppm2=3.603

assign ( resid 42 and name HB3
  or resid 42 and name HB2
  )
       ( resid 12 and name HA
  or resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 3.7 0.7 0.7 volume=0.450 peak=927 ppm1=1.498 ppm2=3.729

assign ( resid 42 and name HB3
  )
       ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 4.1 0.8 0.8 volume=0.421 peak=928 ppm1=1.513 ppm2=0.791

assign ( resid 42 and name HB2
  )
       ( resid 19 and name HG2#
  or resid 40 and name HG3
  or resid 42 and name HG2
  ) 3.4 0.7 0.7 volume=0.874 peak=929 ppm1=1.481 ppm2=1.170

assign ( resid 37 and name HB
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  or resid 83 and name HG3
  ) 3.2 0.6 0.6 volume=1.151 peak=930 ppm1=2.183 ppm2=1.262

assign ( resid 37 and name HB
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 3.4 0.7 0.7 volume=0.845 peak=931 ppm1=2.180 ppm2=1.101

assign ( resid 13 and name HB2
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 106 and name HB2
  ) 3.2 0.6 0.6 volume=1.012 peak=932 ppm1=2.316 ppm2=1.863

assign ( resid 15 and name HB2
  or resid 39 and name HB2
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 2.9 0.6 0.6 volume=1.664 peak=933 ppm1=1.988 ppm2=1.782

assign ( resid 37 and name HB
  )
       ( resid 37 and name HA
  or resid 53 and name HA
  or resid 65 and name HA
  or resid 80 and name HA1
  or resid 88 and name HA
  or resid 107 and name HA
  ) 4.0 0.8 0.8 volume=0.250 peak=934 ppm1=2.187 ppm2=4.024

assign ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  )
       ( resid 11 and name HN
  or resid 89 and name HN
  ) 3.7 0.7 0.7 volume=0.402 peak=935 ppm1=2.454 ppm2=8.770

assign ( resid 10 and name HG3
  )
       ( resid 11 and name HN
  or resid 89 and name HN
  ) 3.8 0.8 0.8 volume=0.380 peak=936 ppm1=2.549 ppm2=8.751

assign ( resid 14 and name HG2
  or resid 14 and name HG3
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.5 0.7 0.7 volume=0.572 peak=937 ppm1=2.479 ppm2=8.388

assign ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  )
       ( resid 10 and name HN
  or resid 14 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 106 and name HN
  ) 3.3 0.7 0.7 volume=0.819 peak=938 ppm1=2.433 ppm2=8.365

assign ( resid 37 and name HB
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 37 and name HN
  or resid 77 and name HN
  or resid 101 and name HN
  ) 3.4 0.7 0.7 volume=0.743 peak=939 ppm1=2.173 ppm2=8.030

assign ( resid 33 and name HB3
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  ) 3.8 0.8 0.8 volume=0.367 peak=940 ppm1=2.478 ppm2=7.666

assign ( resid 42 and name HB3
  or resid 42 and name HB2
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.7 0.7 0.7 volume=0.410 peak=941 ppm1=1.487 ppm2=8.136

assign ( resid 42 and name HB3
  )
       ( resid 42 and name HN
  ) 4.0 0.8 0.8 volume=0.271 peak=942 ppm1=1.511 ppm2=8.956

assign ( resid 25 and name HB2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 81 and name HN
  or resid 106 and name HN
  ) 3.2 0.6 0.6 volume=0.967 peak=943 ppm1=2.089 ppm2=8.415

assign ( resid 13 and name HB3
  or resid 15 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.6 0.7 0.7 volume=0.485 peak=944 ppm1=1.871 ppm2=8.388

assign ( resid 15 and name HB2
  or resid 39 and name HB2
  )
       ( resid 7 and name HN
  or resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 91 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  or resid 105 and name HN
  ) 3.8 0.8 0.8 volume=0.369 peak=945 ppm1=1.977 ppm2=8.256

assign ( resid 13 and name HB3
  or resid 15 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  )
       ( resid 7 and name HN
  or resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 91 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  or resid 105 and name HN
  ) 3.9 0.8 0.8 volume=0.311 peak=946 ppm1=1.869 ppm2=8.261

assign ( resid 15 and name HB2
  or resid 25 and name HB3
  or resid 39 and name HB2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 81 and name HN
  or resid 106 and name HN
  ) 3.1 0.6 0.6 volume=1.158 peak=947 ppm1=1.999 ppm2=8.413

assign ( resid 13 and name HB2
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 3.9 0.8 0.8 volume=0.312 peak=948 ppm1=2.319 ppm2=8.553

assign ( resid 13 and name HB2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.9 0.8 0.8 volume=0.284 peak=949 ppm1=2.343 ppm2=8.375

assign ( resid 25 and name HB3
  or resid 56 and name HB2
  or resid 83 and name HB2
  )
       ( resid 13 and name HN
  or resid 18 and name HN
  or resid 32 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 3.0 0.6 0.6 volume=1.628 peak=950 ppm1=1.995 ppm2=8.591

assign ( resid 13 and name HB3
  or resid 15 and name HB3
  or resid 31 and name HB3
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 3.9 0.8 0.8 volume=0.300 peak=951 ppm1=1.851 ppm2=8.553

assign ( resid 25 and name HB3
  or resid 56 and name HB2
  or resid 83 and name HB2
  )
       ( resid 66 and name HN
  or resid 74 and name HN
  ) 3.7 0.7 0.7 volume=0.437 peak=952 ppm1=2.006 ppm2=9.067

assign ( resid 33 and name HB2
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  ) 4.0 0.8 0.8 volume=0.265 peak=953 ppm1=3.277 ppm2=7.661

assign ( resid 73 and name HB2
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  or resid 74 and name HN
  ) 3.9 0.8 0.8 volume=0.304 peak=954 ppm1=3.140 ppm2=9.025

assign ( resid 73 and name HB3
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  or resid 74 and name HN
  ) 3.9 0.8 0.8 volume=0.319 peak=955 ppm1=3.402 ppm2=9.037

assign ( resid 17 and name HB
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.9 0.8 0.8 volume=0.313 peak=956 ppm1=2.242 ppm2=8.225

assign ( resid 25 and name HB3
  or resid 56 and name HB2
  or resid 83 and name HB2
  )
       ( resid 6 and name HD#
  or resid 27 and name HN
  or resid 51 and name HE#
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 3.8 0.8 0.8 volume=0.446 peak=957 ppm1=1.999 ppm2=7.204

assign ( resid 33 and name HB3
  )
       ( resid 33 and name HA
  ) 3.5 0.7 0.7 volume=0.592 peak=958 ppm1=2.491 ppm2=4.882

assign ( resid 33 and name HB2
  )
       ( resid 33 and name HA
  ) 3.4 0.7 0.7 volume=0.751 peak=959 ppm1=3.258 ppm2=4.883

assign ( resid 25 and name HB2
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 56 and name HA
  or resid 59 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.2 0.6 0.6 volume=1.097 peak=960 ppm1=2.076 ppm2=4.305

assign ( resid 15 and name HB2
  or resid 25 and name HB3
  or resid 39 and name HB2
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.9 0.6 0.6 volume=1.856 peak=961 ppm1=1.996 ppm2=4.296

assign ( resid 25 and name HB3
  or resid 56 and name HB2
  or resid 83 and name HB2
  )
       ( resid 37 and name HA
  or resid 53 and name HA
  or resid 65 and name HA
  or resid 80 and name HA1
  or resid 93 and name HA2
  or resid 107 and name HA
  ) 3.3 0.7 0.7 volume=0.862 peak=962 ppm1=2.006 ppm2=4.008

assign ( resid 31 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 35 and name HB3
  or resid 37 and name HA
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 65 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 2.7 0.5 0.5 volume=2.682 peak=963 ppm1=1.856 ppm2=4.040

assign ( resid 56 and name HB3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 65 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.8 0.8 0.8 volume=0.353 peak=964 ppm1=1.789 ppm2=4.043

assign ( resid 83 and name HB3
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.6 0.7 0.7 volume=0.530 peak=965 ppm1=1.676 ppm2=4.287

assign ( resid 56 and name HB3
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.6 0.7 0.7 volume=0.464 peak=966 ppm1=1.765 ppm2=4.289

assign ( resid 33 and name HB3
  )
       ( resid 6 and name HB2
  or resid 26 and name HB2
  or resid 33 and name HB2
  or resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  or resid 82 and name HA
  ) 3.1 0.6 0.6 volume=1.233 peak=967 ppm1=2.485 ppm2=3.275

assign ( resid 73 and name HB2
  )
       ( resid 73 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.7 0.7 0.7 volume=0.452 peak=968 ppm1=3.127 ppm2=3.396

assign ( resid 73 and name HB3
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.6 0.7 0.7 volume=0.461 peak=969 ppm1=3.406 ppm2=3.145

assign ( resid 33 and name HB2
  )
       ( resid 14 and name HG2
  or resid 14 and name HG3
  or resid 27 and name HB3
  or resid 33 and name HB3
  or resid 57 and name HB3
  or resid 69 and name HB2
  ) 3.0 0.6 0.6 volume=1.355 peak=970 ppm1=3.278 ppm2=2.480

assign ( resid 39 and name HB3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.2 0.6 0.6 volume=1.043 peak=971 ppm1=1.125 ppm2=1.989

assign ( resid 39 and name HB3
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 3.2 0.6 0.6 volume=0.946 peak=972 ppm1=1.131 ppm2=1.780

assign ( resid 17 and name HB
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG1#
  ) 2.8 0.6 0.6 volume=4.743 peak=973 ppm1=2.258 ppm2=0.959

assign ( resid 33 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  or resid 107 and name HG2#
  ) 4.3 0.9 0.9 volume=0.420 peak=974 ppm1=3.260 ppm2=0.948

assign ( resid 25 and name HB3
  or resid 56 and name HB2
  or resid 83 and name HB2
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 40 and name HG3
  or resid 59 and name HG13
  or resid 83 and name HG2
  ) 3.8 0.8 0.8 volume=0.411 peak=975 ppm1=1.996 ppm2=1.229

assign ( resid 25 and name HB3
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  )
       ( resid 21 and name HB3
  or resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 40 and name HD3
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.0 0.6 0.6 volume=2.502 peak=976 ppm1=1.994 ppm2=1.049

assign ( resid 25 and name HB3
  or resid 56 and name HB2
  or resid 83 and name HB2
  )
       ( resid 3 and name HG2
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG12
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  ) 3.0 0.6 0.6 volume=1.504 peak=977 ppm1=2.012 ppm2=1.620

assign ( resid 31 and name HB2
  or resid 81 and name HB2
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.2 0.6 0.6 volume=0.991 peak=978 ppm1=2.132 ppm2=1.595

assign ( resid 25 and name HB2
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.4 0.7 0.7 volume=0.758 peak=979 ppm1=2.072 ppm2=1.598

assign ( resid 15 and name HB2
  or resid 39 and name HB2
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.4 0.7 0.7 volume=0.642 peak=980 ppm1=1.965 ppm2=1.492

assign ( resid 13 and name HB3
  or resid 15 and name HB3
  or resid 31 and name HB3
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.0 0.6 0.6 volume=1.705 peak=981 ppm1=1.886 ppm2=2.141

assign ( resid 43 and name HB
  or resid 81 and name HB3
  )
       ( resid 43 and name HG1#
  ) 4.3 0.9 0.9 volume=0.535 peak=982 ppm1=1.525 ppm2=0.468

assign ( resid 43 and name HB
  or resid 81 and name HB3
  )
       ( resid 43 and name HG2#
  ) 4.2 0.8 0.8 volume=0.606 peak=983 ppm1=1.532 ppm2=-0.110

assign ( resid 61 and name HB3
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.4 0.9 0.9 volume=0.445 peak=984 ppm1=2.735 ppm2=0.912

assign ( resid 46 and name HB2
  or resid 61 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.2 0.8 0.8 volume=0.572 peak=985 ppm1=3.202 ppm2=0.912

assign ( resid 46 and name HB2
  or resid 61 and name HB2
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 91 and name HB3
  ) 3.0 0.6 0.6 volume=1.491 peak=986 ppm1=3.206 ppm2=2.741

assign ( resid 58 and name HB3
  )
       ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 3.4 0.7 0.7 volume=0.704 peak=987 ppm1=3.338 ppm2=2.673

assign ( resid 26 and name HB2
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 3.2 0.6 0.6 volume=1.012 peak=988 ppm1=3.276 ppm2=2.851

assign ( resid 61 and name HB3
  )
       ( resid 6 and name HB2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 76 and name HB2
  ) 3.2 0.6 0.6 volume=1.098 peak=989 ppm1=2.738 ppm2=3.212

assign ( resid 26 and name HB3
  )
       ( resid 6 and name HB2
  or resid 26 and name HB2
  or resid 33 and name HB2
  or resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  or resid 82 and name HA
  ) 3.4 0.7 0.7 volume=0.713 peak=990 ppm1=2.835 ppm2=3.273

assign ( resid 26 and name HB2
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.6 0.7 0.7 volume=0.524 peak=991 ppm1=3.276 ppm2=4.076

assign ( resid 26 and name HB3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.7 0.7 0.7 volume=0.442 peak=992 ppm1=2.859 ppm2=4.082

assign ( resid 58 and name HB2
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.8 0.8 0.8 volume=0.369 peak=993 ppm1=2.677 ppm2=3.352

assign ( resid 58 and name HB2
  )
       ( resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  or resid 58 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.7 0.7 0.7 volume=0.425 peak=994 ppm1=2.643 ppm2=3.338

assign ( resid 83 and name HB3
  )
       ( resid 27 and name HN
  or resid 51 and name HE#
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 3.7 0.7 0.7 volume=0.512 peak=995 ppm1=1.666 ppm2=7.196

assign ( resid 58 and name HB2
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  or resid 90 and name HN
  ) 4.0 0.8 0.8 volume=0.260 peak=996 ppm1=2.655 ppm2=8.867

assign ( resid 46 and name HB2
  or resid 61 and name HB2
  )
       ( resid 47 and name HN
  or resid 86 and name HN
  ) 3.7 0.7 0.7 volume=0.413 peak=997 ppm1=3.236 ppm2=8.809

assign ( resid 46 and name HB3
  )
       ( resid 47 and name HN
  or resid 86 and name HN
  ) 3.7 0.7 0.7 volume=0.434 peak=998 ppm1=2.410 ppm2=8.813

assign ( resid 58 and name HB3
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 3.6 0.7 0.7 volume=0.489 peak=999 ppm1=3.361 ppm2=8.567

assign ( resid 58 and name HB2
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 3.6 0.7 0.7 volume=0.482 peak=1000 ppm1=2.665 ppm2=8.567

assign ( resid 58 and name HB3
  )
       ( resid 25 and name HN
  or resid 38 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 81 and name HN
  ) 4.1 0.8 0.8 volume=0.241 peak=1001 ppm1=3.374 ppm2=8.423

assign ( resid 46 and name HB2
  or resid 61 and name HB2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.8 0.8 0.8 volume=0.359 peak=1002 ppm1=3.226 ppm2=8.395

assign ( resid 26 and name HB2
  )
       ( resid 7 and name HN
  or resid 10 and name HN
  or resid 16 and name HN
  or resid 26 and name HN
  or resid 100 and name HN
  or resid 105 and name HN
  ) 3.7 0.7 0.7 volume=0.423 peak=1003 ppm1=3.261 ppm2=8.297

assign ( resid 26 and name HB3
  )
       ( resid 7 and name HN
  or resid 10 and name HN
  or resid 26 and name HN
  or resid 100 and name HN
  or resid 105 and name HN
  ) 3.6 0.7 0.7 volume=0.533 peak=1004 ppm1=2.840 ppm2=8.303

assign ( resid 46 and name HB2
  or resid 61 and name HB2
  )
       ( resid 6 and name HN
  or resid 16 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 4.0 0.8 0.8 volume=0.266 peak=1005 ppm1=3.229 ppm2=8.222

assign ( resid 61 and name HB2
  )
       ( resid 6 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 3.6 0.7 0.7 volume=0.496 peak=1006 ppm1=3.191 ppm2=8.180

assign ( resid 58 and name HB3
  )
       ( resid 6 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 3.9 0.8 0.8 volume=0.297 peak=1007 ppm1=3.366 ppm2=8.182

assign ( resid 61 and name HB3
  )
       ( resid 6 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 4.1 0.8 0.8 volume=0.243 peak=1008 ppm1=2.746 ppm2=8.182

assign ( resid 58 and name HB3
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 100 and name HE1
  ) 4.0 0.8 0.8 volume=0.260 peak=1009 ppm1=3.365 ppm2=7.849

assign ( resid 58 and name HB2
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 88 and name HN
  or resid 100 and name HE1
  ) 4.0 0.8 0.8 volume=0.249 peak=1010 ppm1=2.669 ppm2=7.831

assign ( resid 46 and name HB3
  )
       ( resid 46 and name HN
  ) 4.0 0.8 0.8 volume=0.245 peak=1011 ppm1=2.432 ppm2=9.743

assign ( resid 46 and name HB2
  or resid 61 and name HB2
  )
       ( resid 46 and name HN
  ) 3.8 0.8 0.8 volume=0.363 peak=1012 ppm1=3.234 ppm2=9.746

assign ( resid 56 and name HB3
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 88 and name HN
  or resid 100 and name HE1
  ) 3.7 0.7 0.7 volume=0.391 peak=1013 ppm1=1.766 ppm2=7.829

assign ( resid 44 and name HB3
  )
       ( resid 41 and name HN
  or resid 44 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 84 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  ) 3.9 0.8 0.8 volume=0.291 peak=1014 ppm1=1.575 ppm2=7.616

assign ( resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 88 and name HN
  or resid 100 and name HE1
  ) 3.8 0.8 0.8 volume=0.332 peak=1015 ppm1=2.000 ppm2=7.836

assign ( resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 44 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  ) 4.1 0.8 0.8 volume=0.236 peak=1016 ppm1=2.011 ppm2=7.642

assign ( resid 43 and name HB
  or resid 81 and name HB3
  )
       ( resid 25 and name HN
  or resid 38 and name HN
  or resid 63 and name HN
  or resid 81 and name HN
  ) 4.1 0.8 0.8 volume=0.243 peak=1017 ppm1=1.531 ppm2=8.440

assign ( resid 43 and name HB
  or resid 81 and name HB3
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.7 0.7 0.7 volume=0.450 peak=1018 ppm1=1.538 ppm2=8.134

assign ( resid 30 and name HB2
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 37 and name HN
  or resid 101 and name HN
  ) 3.7 0.7 0.7 volume=0.427 peak=1019 ppm1=3.486 ppm2=8.014

assign ( resid 30 and name HB3
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 37 and name HN
  or resid 77 and name HN
  or resid 101 and name HN
  ) 3.7 0.7 0.7 volume=0.402 peak=1020 ppm1=3.176 ppm2=8.023

assign ( resid 86 and name HB2
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 4.1 0.8 0.8 volume=0.241 peak=1021 ppm1=3.142 ppm2=8.556

assign ( resid 30 and name HB2
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 44 and name HD2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  ) 3.5 0.7 0.7 volume=0.624 peak=1022 ppm1=3.483 ppm2=3.173

assign ( resid 26 and name HB2
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.3 0.9 0.9 volume=0.352 peak=1023 ppm1=3.267 ppm2=1.035

assign ( resid 26 and name HB2
  )
       ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  or resid 90 and name HD1#
  ) 4.1 0.8 0.8 volume=0.469 peak=1024 ppm1=3.273 ppm2=0.786

assign ( resid 26 and name HB3
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.1 0.8 0.8 volume=0.477 peak=1025 ppm1=2.828 ppm2=1.031

assign ( resid 26 and name HB3
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.7 0.9 0.9 volume=0.303 peak=1026 ppm1=2.830 ppm2=0.898

assign ( resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  )
       ( resid 21 and name HD2#
  or resid 90 and name HD1#
  ) 4.5 0.9 0.9 volume=0.378 peak=1027 ppm1=2.011 ppm2=0.730

assign ( resid 15 and name HB2
  or resid 39 and name HB2
  )
       ( resid 9 and name HG13
  or resid 19 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HG2
  or resid 42 and name HG2
  ) 3.2 0.6 0.6 volume=1.113 peak=1028 ppm1=1.984 ppm2=1.136

assign ( resid 25 and name HB3
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  ) 3.7 0.7 0.7 volume=0.833 peak=1029 ppm1=1.995 ppm2=0.974

assign ( resid 56 and name HB3
  )
       ( resid 12 and name HB2
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 40 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 2.7 0.5 0.5 volume=2.660 peak=1030 ppm1=1.766 ppm2=2.020

assign ( resid 83 and name HB3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 2.9 0.6 0.6 volume=1.748 peak=1031 ppm1=1.681 ppm2=1.995

assign ( resid 25 and name HB2
  )
       ( resid 8 and name HB2
  or resid 12 and name HB3
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 104 and name HB3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  or resid 106 and name HB3
  ) 2.8 0.6 0.6 volume=2.339 peak=1032 ppm1=2.100 ppm2=1.717

assign ( resid 53 and name HB2
  or resid 53 and name HB3
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 2.8 0.6 0.6 volume=2.086 peak=1033 ppm1=1.850 ppm2=1.503

assign ( resid 31 and name HB2
  or resid 81 and name HB2
  )
       ( resid 13 and name HG3
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 29 and name HD2
  or resid 32 and name HG13
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 90 and name HB2
  ) 3.2 0.6 0.6 volume=1.069 peak=1034 ppm1=2.163 ppm2=1.541

assign ( resid 31 and name HB2
  or resid 81 and name HB2
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 5 and name HB2
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 3.2 0.6 0.6 volume=1.037 peak=1035 ppm1=2.136 ppm2=1.877

assign ( resid 25 and name HB3
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 2.8 0.6 0.6 volume=2.172 peak=1036 ppm1=2.014 ppm2=1.777

assign ( resid 46 and name HB3
  )
       ( resid 6 and name HB2
  or resid 33 and name HB2
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 82 and name HA
  ) 3.7 0.7 0.7 volume=0.408 peak=1037 ppm1=2.415 ppm2=3.233

assign ( resid 58 and name HB2
  )
       ( resid 23 and name HN
  ) 3.9 0.8 0.8 volume=0.298 peak=1038 ppm1=2.664 ppm2=9.630

assign ( resid 58 and name HB3
  )
       ( resid 23 and name HN
  ) 3.9 0.8 0.8 volume=0.329 peak=1039 ppm1=3.357 ppm2=9.616

assign ( resid 26 and name HB3
  )
       ( resid 23 and name HN
  ) 4.0 0.8 0.8 volume=0.265 peak=1040 ppm1=2.827 ppm2=9.616

assign ( resid 44 and name HB2
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.9 0.8 0.8 volume=0.283 peak=1041 ppm1=1.922 ppm2=8.138

assign ( resid 30 and name HB3
  or resid 86 and name HB2
  )
       ( resid 47 and name HN
  or resid 86 and name HN
  ) 3.8 0.8 0.8 volume=0.347 peak=1042 ppm1=3.167 ppm2=8.837

assign ( resid 86 and name HB2
  )
       ( resid 47 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  ) 3.8 0.8 0.8 volume=0.376 peak=1043 ppm1=3.128 ppm2=8.841

assign ( resid 86 and name HB3
  )
       ( resid 47 and name HN
  or resid 86 and name HN
  ) 3.7 0.7 0.7 volume=0.416 peak=1044 ppm1=2.719 ppm2=8.831

assign ( resid 86 and name HB2
  )
       ( resid 12 and name HN
  or resid 73 and name HN
  ) 3.9 0.8 0.8 volume=0.303 peak=1045 ppm1=3.141 ppm2=9.532

assign ( resid 86 and name HB3
  )
       ( resid 46 and name HN
  ) 4.1 0.8 0.8 volume=0.239 peak=1046 ppm1=2.755 ppm2=9.755

assign ( resid 86 and name HB3
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 4.1 0.8 0.8 volume=0.238 peak=1047 ppm1=2.725 ppm2=8.558

assign ( resid 30 and name HB2
  )
       ( resid 10 and name HN
  or resid 14 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 106 and name HN
  ) 4.0 0.8 0.8 volume=0.260 peak=1048 ppm1=3.488 ppm2=8.363

assign ( resid 86 and name HB2
  )
       ( resid 45 and name HA
  ) 3.9 0.8 0.8 volume=0.307 peak=1049 ppm1=3.128 ppm2=5.298

assign ( resid 30 and name HB2
  )
       ( resid 21 and name HA
  or resid 30 and name HA
  or resid 45 and name HA
  ) 4.0 0.8 0.8 volume=0.269 peak=1050 ppm1=3.468 ppm2=5.249

assign ( resid 30 and name HB3
  or resid 86 and name HB2
  )
       ( resid 21 and name HA
  or resid 30 and name HA
  or resid 68 and name HA
  ) 4.0 0.8 0.8 volume=0.251 peak=1051 ppm1=3.163 ppm2=5.210

assign ( resid 30 and name HB3
  or resid 86 and name HB2
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 4.0 0.8 0.8 volume=0.266 peak=1052 ppm1=3.157 ppm2=4.379

assign ( resid 86 and name HB2
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 92 and name HA
  or resid 106 and name HA
  ) 4.1 0.8 0.8 volume=0.234 peak=1053 ppm1=3.124 ppm2=4.361

assign ( resid 30 and name HB3
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  or resid 106 and name HA
  ) 4.0 0.8 0.8 volume=0.251 peak=1054 ppm1=3.198 ppm2=4.329

assign ( resid 86 and name HB3
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 92 and name HA
  or resid 106 and name HA
  ) 3.8 0.8 0.8 volume=0.363 peak=1055 ppm1=2.733 ppm2=4.369

assign ( resid 86 and name HB2
  )
       ( resid 11 and name HB3
  or resid 29 and name HE3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 91 and name HB3
  or resid 95 and name HB3
  ) 3.7 0.7 0.7 volume=0.421 peak=1056 ppm1=3.135 ppm2=2.752

assign ( resid 38 and name HB2
  or resid 102 and name HB3
  )
       ( resid 37 and name HB
  or resid 54 and name HB2
  or resid 67 and name HB
  or resid 87 and name HB2
  or resid 102 and name HG2
  or resid 102 and name HG3
  ) 3.8 0.8 0.8 volume=0.344 peak=1057 ppm1=1.916 ppm2=2.216

assign ( resid 102 and name HB2
  )
       ( resid 37 and name HB
  or resid 54 and name HB2
  or resid 67 and name HB
  or resid 87 and name HB2
  or resid 102 and name HG2
  or resid 102 and name HG3
  ) 2.3 0.5 0.5 volume=6.765 peak=1058 ppm1=1.993 ppm2=2.216

assign ( resid 3 and name HB2
  or resid 38 and name HB3
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 2.3 0.5 0.5 volume=6.964 peak=1059 ppm1=1.870 ppm2=1.766

assign ( resid 3 and name HB2
  or resid 38 and name HB3
  )
       ( resid 3 and name HG2
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 2.5 0.5 0.5 volume=4.140 peak=1060 ppm1=1.875 ppm2=1.604

assign ( resid 3 and name HB3
  or resid 96 and name HB3
  or resid 96 and name HB2
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 5 and name HB2
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  or resid 103 and name HB2
  or resid 106 and name HB2
  ) 2.4 0.5 0.5 volume=5.936 peak=1061 ppm1=1.761 ppm2=1.881

assign ( resid 38 and name HB2
  or resid 102 and name HB3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 2.0 0.3 0.4 volume=15.503 peak=1062 ppm1=1.912 ppm2=2.002

assign ( resid 102 and name HB2
  )
       ( resid 5 and name HB2
  or resid 13 and name HG2
  or resid 13 and name HD2
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  ) 2.0 0.3 0.4 volume=17.154 peak=1063 ppm1=1.995 ppm2=1.907

assign ( resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 2.2 0.4 0.4 volume=8.599 peak=1064 ppm1=1.724 ppm2=1.509

assign ( resid 99 and name HB3
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 2.4 0.5 0.5 volume=5.736 peak=1065 ppm1=1.672 ppm2=1.506

assign ( resid 3 and name HB3
  or resid 96 and name HB3
  or resid 96 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.5 0.9 0.9 volume=0.363 peak=1066 ppm1=1.773 ppm2=0.908

assign ( resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.5 0.9 0.9 volume=0.388 peak=1067 ppm1=1.731 ppm2=0.902

assign ( resid 4 and name HB3
  or resid 100 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.8 1.0 1.0 volume=0.253 peak=1068 ppm1=3.044 ppm2=0.900

assign ( resid 3 and name HB2
  or resid 38 and name HB3
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 44 and name HD2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  ) 3.2 0.6 0.6 volume=1.079 peak=1069 ppm1=1.868 ppm2=3.177

assign ( resid 3 and name HB3
  or resid 96 and name HB3
  or resid 96 and name HB2
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 44 and name HD2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.0 0.6 0.6 volume=1.610 peak=1070 ppm1=1.762 ppm2=3.167

assign ( resid 3 and name HB2
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 102 and name HB3
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.1 0.6 0.6 volume=1.239 peak=1071 ppm1=1.891 ppm2=4.285

assign ( resid 3 and name HB3
  or resid 96 and name HB3
  or resid 96 and name HB2
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.9 0.6 0.6 volume=1.802 peak=1072 ppm1=1.761 ppm2=4.285

assign ( resid 99 and name HB3
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.2 0.6 0.6 volume=1.095 peak=1073 ppm1=1.663 ppm2=4.239

assign ( resid 100 and name HB3
  or resid 100 and name HB2
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 69 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 2.9 0.6 0.6 volume=1.911 peak=1074 ppm1=3.027 ppm2=4.563

assign ( resid 4 and name HB3
  or resid 100 and name HB3
  or resid 100 and name HB2
  )
       ( resid 14 and name HE22
  or resid 68 and name HD22
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  ) 3.9 0.8 0.8 volume=0.316 peak=1075 ppm1=3.041 ppm2=6.978

assign ( resid 4 and name HB2
  or resid 100 and name HB3
  )
       ( resid 68 and name HD22
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  ) 3.8 0.8 0.8 volume=0.405 peak=1076 ppm1=2.994 ppm2=6.980

assign ( resid 38 and name HB3
  or resid 38 and name HB2
  or resid 102 and name HB3
  )
       ( resid 25 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 63 and name HN
  or resid 67 and name HN
  or resid 81 and name HN
  ) 3.7 0.7 0.7 volume=0.435 peak=1077 ppm1=1.907 ppm2=8.447

assign ( resid 11 and name HB2
  )
       ( resid 12 and name HN
  or resid 73 and name HN
  ) 3.9 0.8 0.8 volume=0.322 peak=1078 ppm1=2.889 ppm2=9.535

assign ( resid 11 and name HB3
  or resid 49 and name HB2
  )
       ( resid 12 and name HN
  ) 3.7 0.7 0.7 volume=0.407 peak=1079 ppm1=2.748 ppm2=9.507

assign ( resid 11 and name HB3
  or resid 49 and name HB2
  )
       ( resid 49 and name HN
  ) 4.0 0.8 0.8 volume=0.266 peak=1080 ppm1=2.752 ppm2=9.164

assign ( resid 11 and name HB2
  )
       ( resid 11 and name HN
  or resid 89 and name HN
  ) 3.9 0.8 0.8 volume=0.295 peak=1081 ppm1=2.883 ppm2=8.769

assign ( resid 11 and name HB3
  or resid 49 and name HB2
  )
       ( resid 11 and name HN
  or resid 89 and name HN
  ) 3.6 0.7 0.7 volume=0.463 peak=1082 ppm1=2.764 ppm2=8.768

assign ( resid 38 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  )
       ( resid 11 and name HN
  or resid 89 and name HN
  ) 4.0 0.8 0.8 volume=0.249 peak=1083 ppm1=1.918 ppm2=8.750

assign ( resid 38 and name HB3
  or resid 38 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  )
       ( resid 48 and name HD21
  or resid 85 and name HN
  or resid 88 and name HN
  ) 3.9 0.8 0.8 volume=0.322 peak=1084 ppm1=1.907 ppm2=7.799

assign ( resid 4 and name HB3
  or resid 100 and name HB3
  or resid 100 and name HB2
  )
       ( resid 4 and name HD2
  or resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 3.7 0.7 0.7 volume=0.496 peak=1085 ppm1=3.015 ppm2=6.916

assign ( resid 87 and name HB2
  )
       ( resid 41 and name HA
  or resid 44 and name HA
  or resid 73 and name HA
  or resid 87 and name HA
  ) 3.5 0.7 0.7 volume=0.550 peak=1086 ppm1=2.208 ppm2=5.108

assign ( resid 87 and name HB3
  )
       ( resid 41 and name HA
  or resid 73 and name HA
  or resid 87 and name HA
  ) 3.5 0.7 0.7 volume=0.554 peak=1087 ppm1=2.148 ppm2=5.106

assign ( resid 102 and name HB2
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.1 0.6 0.6 volume=1.106 peak=1088 ppm1=1.991 ppm2=4.234

assign ( resid 38 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 65 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.8 0.8 0.8 volume=0.336 peak=1089 ppm1=1.911 ppm2=4.045

assign ( resid 38 and name HB2
  or resid 102 and name HB3
  )
       ( resid 39 and name HD2
  or resid 39 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 3.5 0.7 0.7 volume=0.555 peak=1090 ppm1=1.916 ppm2=3.645

assign ( resid 38 and name HB3
  or resid 38 and name HB2
  or resid 102 and name HB3
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.6 0.7 0.7 volume=0.456 peak=1091 ppm1=1.905 ppm2=3.353

assign ( resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 2.9 0.6 0.6 volume=1.973 peak=1092 ppm1=1.727 ppm2=3.157

assign ( resid 99 and name HB3
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.0 0.6 0.6 volume=1.473 peak=1093 ppm1=1.670 ppm2=3.147

assign ( resid 38 and name HB2
  or resid 102 and name HB3
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.7 0.7 0.7 volume=0.449 peak=1094 ppm1=1.913 ppm2=2.883

assign ( resid 87 and name HB2
  )
       ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 3.6 0.7 0.7 volume=0.487 peak=1095 ppm1=2.209 ppm2=1.922

assign ( resid 87 and name HB2
  )
       ( resid 8 and name HB2
  or resid 12 and name HB3
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  or resid 106 and name HB3
  ) 3.5 0.7 0.7 volume=0.562 peak=1096 ppm1=2.219 ppm2=1.714

assign ( resid 87 and name HB2
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.0 0.6 0.6 volume=1.620 peak=1097 ppm1=2.208 ppm2=2.000

assign ( resid 87 and name HB3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 3.6 0.7 0.7 volume=0.474 peak=1098 ppm1=2.152 ppm2=1.990

assign ( resid 24 and name HB3
  or resid 24 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.8 0.8 0.8 volume=1.070 peak=1099 ppm1=2.101 ppm2=0.918

assign ( resid 74 and name HB2
  )
       ( resid 12 and name HG
  or resid 37 and name HG1#
  or resid 59 and name HG13
  or resid 59 and name HG12
  or resid 83 and name HG3
  ) 4.5 0.9 0.9 volume=0.158 peak=1100 ppm1=3.466 ppm2=1.273

assign ( resid 74 and name HB3
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  or resid 83 and name HG3
  ) 4.0 0.8 0.8 volume=0.317 peak=1101 ppm1=3.339 ppm2=1.261

assign ( resid 74 and name HB2
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 4.0 0.8 0.8 volume=0.262 peak=1102 ppm1=3.443 ppm2=1.687

assign ( resid 74 and name HB3
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 4.1 0.8 0.8 volume=0.212 peak=1103 ppm1=3.355 ppm2=1.703

assign ( resid 74 and name HB2
  )
       ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 3.8 0.8 0.8 volume=0.366 peak=1104 ppm1=3.438 ppm2=1.924

assign ( resid 74 and name HB3
  )
       ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 4.0 0.8 0.8 volume=0.262 peak=1105 ppm1=3.346 ppm2=1.928

assign ( resid 11 and name HB3
  or resid 49 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.6 0.9 0.9 volume=0.319 peak=1106 ppm1=2.747 ppm2=0.892

assign ( resid 11 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.7 0.9 0.9 volume=0.314 peak=1107 ppm1=2.883 ppm2=0.894

assign ( resid 11 and name HB3
  or resid 49 and name HB2
  )
       ( resid 21 and name HD2#
  or resid 42 and name HG3
  or resid 60 and name HD1#
  or resid 90 and name HD1#
  ) 4.2 0.8 0.8 volume=0.383 peak=1108 ppm1=2.761 ppm2=0.759

assign ( resid 11 and name HB2
  )
       ( resid 21 and name HD2#
  or resid 42 and name HG3
  or resid 60 and name HD1#
  or resid 90 and name HD1#
  ) 4.6 0.9 0.9 volume=0.239 peak=1109 ppm1=2.872 ppm2=0.755

assign ( resid 49 and name HB3
  )
       ( resid 12 and name HD1#
  or resid 45 and name HG1#
  ) 4.7 0.9 0.9 volume=0.285 peak=1110 ppm1=3.012 ppm2=0.657

assign ( resid 49 and name HB3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 4.0 0.8 0.8 volume=0.246 peak=1111 ppm1=2.988 ppm2=1.992

assign ( resid 11 and name HB3
  or resid 49 and name HB2
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 4.0 0.8 0.8 volume=0.260 peak=1112 ppm1=2.752 ppm2=1.996

assign ( resid 11 and name HB2
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 4.0 0.8 0.8 volume=0.266 peak=1113 ppm1=2.887 ppm2=1.781

assign ( resid 100 and name HB2
  )
       ( resid 5 and name HB2
  or resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 3.9 0.8 0.8 volume=0.285 peak=1114 ppm1=3.051 ppm2=1.944

assign ( resid 11 and name HB2
  )
       ( resid 5 and name HB2
  or resid 13 and name HG2
  or resid 13 and name HD2
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  ) 4.0 0.8 0.8 volume=0.267 peak=1115 ppm1=2.860 ppm2=1.906

assign ( resid 49 and name HB3
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 4.1 0.8 0.8 volume=0.237 peak=1116 ppm1=3.006 ppm2=2.429

assign ( resid 11 and name HB3
  or resid 49 and name HB2
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.8 0.8 0.8 volume=0.367 peak=1117 ppm1=2.752 ppm2=2.434

assign ( resid 11 and name HB2
  )
       ( resid 11 and name HB3
  or resid 29 and name HE3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 91 and name HB3
  or resid 95 and name HB3
  ) 3.5 0.7 0.7 volume=0.588 peak=1118 ppm1=2.888 ppm2=2.749

assign ( resid 11 and name HB3
  or resid 49 and name HB2
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.4 0.7 0.7 volume=0.751 peak=1119 ppm1=2.758 ppm2=3.015

assign ( resid 11 and name HB3
  or resid 49 and name HB2
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.5 0.7 0.7 volume=0.552 peak=1120 ppm1=2.731 ppm2=2.884

assign ( resid 49 and name HB3
  )
       ( resid 11 and name HB3
  or resid 29 and name HE3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 64 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  ) 3.4 0.7 0.7 volume=0.725 peak=1121 ppm1=3.005 ppm2=2.767

assign ( resid 74 and name HB2
  )
       ( resid 36 and name HB3
  or resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.2 0.6 0.6 volume=0.950 peak=1122 ppm1=3.449 ppm2=3.352

assign ( resid 74 and name HB3
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 3.2 0.6 0.6 volume=0.944 peak=1123 ppm1=3.343 ppm2=3.457

assign ( resid 11 and name HB3
  or resid 49 and name HB2
  )
       ( resid 2 and name HB2
  or resid 31 and name HD3
  or resid 49 and name HA
  or resid 80 and name HA1
  or resid 93 and name HA2
  or resid 93 and name HA1
  ) 3.6 0.7 0.7 volume=0.521 peak=1124 ppm1=2.770 ppm2=3.958

assign ( resid 29 and name HD3
  )
       ( resid 21 and name HD2#
  or resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  or resid 90 and name HD1#
  ) 4.5 0.9 0.9 volume=0.268 peak=1125 ppm1=1.414 ppm2=0.767

assign ( resid 11 and name HB3
  or resid 49 and name HB2
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 16 and name HA1
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB2
  ) 3.8 0.8 0.8 volume=0.340 peak=1126 ppm1=2.744 ppm2=3.852

assign ( resid 49 and name HB3
  )
       ( resid 2 and name HB2
  or resid 31 and name HD3
  or resid 49 and name HA
  or resid 80 and name HA1
  or resid 93 and name HA2
  or resid 93 and name HA1
  ) 3.8 0.8 0.8 volume=0.354 peak=1127 ppm1=3.005 ppm2=3.959

assign ( resid 24 and name HB3
  or resid 24 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  ) 3.0 0.6 0.6 volume=1.373 peak=1128 ppm1=2.102 ppm2=9.003

assign ( resid 24 and name HB3
  or resid 24 and name HB2
  or resid 78 and name HB3
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.7 0.7 0.7 volume=0.408 peak=1129 ppm1=2.109 ppm2=8.220

assign ( resid 24 and name HB3
  or resid 24 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.2 0.6 0.6 volume=1.023 peak=1130 ppm1=2.101 ppm2=8.399

assign ( resid 75 and name HB3
  or resid 75 and name HB2
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.3 0.7 0.7 volume=0.839 peak=1131 ppm1=2.270 ppm2=8.137

assign ( resid 78 and name HB2
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.6 0.7 0.7 volume=0.483 peak=1132 ppm1=1.644 ppm2=8.207

assign ( resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  )
       ( resid 47 and name HN
  or resid 86 and name HN
  ) 3.0 0.6 0.6 volume=1.360 peak=1133 ppm1=2.070 ppm2=8.807

assign ( resid 75 and name HB3
  or resid 75 and name HB2
  )
       ( resid 76 and name HN
  ) 3.9 0.8 0.8 volume=0.284 peak=1134 ppm1=2.270 ppm2=9.427

assign ( resid 49 and name HB3
  )
       ( resid 49 and name HN
  ) 3.7 0.7 0.7 volume=0.397 peak=1135 ppm1=3.004 ppm2=9.165

assign ( resid 74 and name HB2
  )
       ( resid 40 and name HN
  or resid 66 and name HN
  or resid 74 and name HN
  ) 3.7 0.7 0.7 volume=0.398 peak=1136 ppm1=3.466 ppm2=9.048

assign ( resid 74 and name HB3
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  or resid 66 and name HN
  or resid 74 and name HN
  ) 3.6 0.7 0.7 volume=0.525 peak=1137 ppm1=3.350 ppm2=9.042

assign ( resid 74 and name HB2
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 4.0 0.8 0.8 volume=0.271 peak=1138 ppm1=3.455 ppm2=8.132

assign ( resid 74 and name HB3
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.9 0.8 0.8 volume=0.288 peak=1139 ppm1=3.327 ppm2=8.137

assign ( resid 74 and name HB2
  )
       ( resid 5 and name HE21
  or resid 29 and name HN
  or resid 54 and name HE22
  or resid 74 and name HE3
  ) 4.0 0.8 0.8 volume=0.266 peak=1140 ppm1=3.466 ppm2=7.509

assign ( resid 49 and name HB3
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 88 and name HN
  or resid 100 and name HE1
  ) 4.1 0.8 0.8 volume=0.240 peak=1141 ppm1=3.031 ppm2=7.834

assign ( resid 11 and name HB3
  or resid 49 and name HB2
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 88 and name HN
  or resid 100 and name HE1
  ) 4.0 0.8 0.8 volume=0.282 peak=1142 ppm1=2.754 ppm2=7.824

assign ( resid 24 and name HB3
  or resid 24 and name HB2
  or resid 78 and name HB3
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 44 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  ) 3.9 0.8 0.8 volume=0.304 peak=1143 ppm1=2.095 ppm2=7.639

assign ( resid 78 and name HB3
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 16 and name HA1
  or resid 52 and name HA1
  or resid 74 and name HA
  or resid 78 and name HA
  or resid 94 and name HB2
  ) 3.7 0.7 0.7 volume=0.399 peak=1144 ppm1=2.104 ppm2=3.833

assign ( resid 78 and name HB2
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 16 and name HA1
  or resid 52 and name HA1
  or resid 74 and name HA
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB2
  ) 3.6 0.7 0.7 volume=0.511 peak=1145 ppm1=1.631 ppm2=3.845

assign ( resid 78 and name HB3
  )
       ( resid 4 and name HB3
  or resid 13 and name HE3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.7 0.7 0.7 volume=0.401 peak=1146 ppm1=2.071 ppm2=3.037

assign ( resid 24 and name HB3
  or resid 24 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  )
       ( resid 13 and name HB2
  or resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  ) 2.3 0.5 0.5 volume=7.867 peak=1147 ppm1=2.085 ppm2=2.356

assign ( resid 24 and name HB3
  or resid 24 and name HB2
  or resid 78 and name HB3
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB2
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.5 0.7 0.7 volume=0.620 peak=1148 ppm1=2.092 ppm2=1.689

assign ( resid 78 and name HB2
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 12 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.4 0.7 0.7 volume=0.747 peak=1149 ppm1=1.638 ppm2=2.088

assign ( resid 29 and name HD2
  or resid 42 and name HD3
  or resid 42 and name HD2
  )
       ( resid 19 and name HG2#
  or resid 40 and name HG3
  or resid 42 and name HG2
  ) 3.3 0.7 0.7 volume=1.022 peak=1150 ppm1=1.532 ppm2=1.170

assign ( resid 29 and name HD3
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 4.2 0.8 0.8 volume=0.373 peak=1151 ppm1=1.404 ppm2=1.024

assign ( resid 29 and name HD2
  )
       ( resid 22 and name HD2#
  or resid 29 and name HG2
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 65 and name HG2#
  or resid 70 and name HB#
  ) 4.0 0.8 0.8 volume=0.495 peak=1152 ppm1=1.491 ppm2=1.011

assign ( resid 42 and name HD3
  or resid 42 and name HD2
  )
       ( resid 9 and name HD1#
  or resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 4.0 0.8 0.8 volume=0.562 peak=1153 ppm1=1.514 ppm2=0.797

assign ( resid 29 and name HD2
  )
       ( resid 29 and name HG3
  ) 4.2 0.8 0.8 volume=0.201 peak=1154 ppm1=1.507 ppm2=0.416

assign ( resid 49 and name HB2
  )
       ( resid 12 and name HD1#
  or resid 45 and name HG1#
  ) 4.7 0.9 0.9 volume=0.303 peak=1155 ppm1=2.756 ppm2=0.639

assign ( resid 75 and name HB3
  or resid 75 and name HB2
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  or resid 83 and name HG3
  ) 3.8 0.8 0.8 volume=0.409 peak=1156 ppm1=2.261 ppm2=1.261

assign ( resid 29 and name HD2
  or resid 42 and name HD3
  or resid 42 and name HD2
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.5 0.7 0.7 volume=0.561 peak=1157 ppm1=1.524 ppm2=3.010

assign ( resid 42 and name HD3
  or resid 42 and name HD2
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.5 0.7 0.7 volume=0.627 peak=1158 ppm1=1.509 ppm2=2.876

assign ( resid 24 and name HB3
  or resid 24 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 24 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 52 and name HA2
  or resid 80 and name HA2
  or resid 87 and name HD2
  ) 2.8 0.6 0.6 volume=2.340 peak=1159 ppm1=2.097 ppm2=4.112

assign ( resid 75 and name HB3
  or resid 75 and name HB2
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 3.5 0.7 0.7 volume=0.606 peak=1160 ppm1=2.275 ppm2=4.408

assign ( resid 14 and name HB2
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.2 0.6 0.6 volume=0.922 peak=1161 ppm1=2.137 ppm2=4.378

assign ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 88 and name HG2
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.6 0.7 0.7 volume=0.531 peak=1162 ppm1=1.939 ppm2=4.379

assign ( resid 5 and name HB2
  or resid 13 and name HD2
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 19 and name HB
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.1 0.6 0.6 volume=1.176 peak=1163 ppm1=1.918 ppm2=4.219

assign ( resid 5 and name HB3
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 19 and name HB
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.1 0.6 0.6 volume=1.198 peak=1164 ppm1=1.855 ppm2=4.221

assign ( resid 25 and name HD2
  or resid 25 and name HD3
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.3 0.7 0.7 volume=0.807 peak=1165 ppm1=1.700 ppm2=4.292

assign ( resid 25 and name HD2
  or resid 25 and name HD3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 65 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.5 0.7 0.7 volume=0.617 peak=1166 ppm1=1.711 ppm2=4.045

assign ( resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 2.8 0.6 0.6 volume=2.125 peak=1167 ppm1=2.071 ppm2=4.075

assign ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 88 and name HG2
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  ) 3.4 0.7 0.7 volume=0.751 peak=1168 ppm1=1.934 ppm2=3.187

assign ( resid 13 and name HD3
  or resid 81 and name HD3
  or resid 81 and name HD2
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  ) 3.2 0.6 0.6 volume=0.985 peak=1169 ppm1=1.811 ppm2=3.189

assign ( resid 13 and name HD3
  or resid 81 and name HD3
  or resid 81 and name HD2
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.1 0.6 0.6 volume=1.219 peak=1170 ppm1=1.807 ppm2=3.016

assign ( resid 14 and name HB3
  or resid 88 and name HG2
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  ) 2.9 0.6 0.6 volume=1.863 peak=1171 ppm1=1.987 ppm2=2.452

assign ( resid 5 and name HB2
  or resid 13 and name HD2
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.6 0.7 0.7 volume=0.465 peak=1172 ppm1=1.918 ppm2=2.434

assign ( resid 14 and name HB2
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 57 and name HB3
  or resid 69 and name HB2
  ) 3.0 0.6 0.6 volume=1.569 peak=1173 ppm1=2.137 ppm2=2.456

assign ( resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 27 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 68 and name HB3
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 100 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 2.5 0.5 0.5 volume=4.784 peak=1174 ppm1=1.619 ppm2=2.981

assign ( resid 25 and name HD2
  or resid 25 and name HD3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  )
       ( resid 4 and name HB3
  or resid 13 and name HE3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 2.3 0.5 0.5 volume=7.598 peak=1175 ppm1=1.703 ppm2=3.035

assign ( resid 5 and name HB2
  or resid 13 and name HD2
  )
       ( resid 4 and name HB3
  or resid 13 and name HE3
  or resid 34 and name HB2
  or resid 44 and name HD3
  or resid 78 and name HD3
  or resid 100 and name HB2
  ) 3.5 0.7 0.7 volume=0.624 peak=1176 ppm1=1.923 ppm2=3.068

assign ( resid 53 and name HD2
  or resid 53 and name HD3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 1.8 0.0 0.4 volume=36.413 peak=1177 ppm1=1.701 ppm2=1.472

assign ( resid 14 and name HB2
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 56 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 2.6 0.5 0.5 volume=3.393 peak=1178 ppm1=2.128 ppm2=1.988

assign ( resid 5 and name HB2
  or resid 13 and name HD2
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 107 and name HB
  ) 2.3 0.5 0.5 volume=6.892 peak=1179 ppm1=1.923 ppm2=2.128

assign ( resid 5 and name HB3
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 107 and name HB
  ) 2.3 0.5 0.5 volume=6.883 peak=1180 ppm1=1.869 ppm2=2.127

assign ( resid 14 and name HB3
  or resid 88 and name HG2
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 107 and name HB
  ) 2.7 0.5 0.5 volume=3.166 peak=1181 ppm1=1.987 ppm2=2.123

assign ( resid 13 and name HD3
  or resid 81 and name HD3
  or resid 81 and name HD2
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.7 0.7 0.7 volume=1.246 peak=1182 ppm1=1.804 ppm2=0.926

assign ( resid 18 and name HB2
  )
       ( resid 12 and name HD1#
  or resid 45 and name HG1#
  ) 4.5 0.9 0.9 volume=0.368 peak=1183 ppm1=2.089 ppm2=0.640

assign ( resid 14 and name HB3
  or resid 18 and name HB3
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  ) 4.2 0.8 0.8 volume=0.563 peak=1184 ppm1=1.998 ppm2=0.636

assign ( resid 40 and name HD2
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  ) 3.2 0.6 0.6 volume=1.322 peak=1185 ppm1=1.242 ppm2=1.102

assign ( resid 40 and name HD3
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 40 and name HG3
  or resid 59 and name HG13
  or resid 83 and name HG2
  ) 3.1 0.6 0.6 volume=1.275 peak=1186 ppm1=1.093 ppm2=1.243

assign ( resid 40 and name HD2
  )
       ( resid 7 and name HB3
  or resid 23 and name HB2
  or resid 40 and name HE2
  or resid 71 and name HB3
  or resid 72 and name HB2
  ) 3.8 0.8 0.8 volume=0.350 peak=1187 ppm1=1.231 ppm2=2.606

assign ( resid 40 and name HD3
  )
       ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 23 and name HB2
  or resid 40 and name HE2
  or resid 71 and name HB3
  or resid 72 and name HB2
  or resid 98 and name HB2
  ) 3.9 0.8 0.8 volume=0.309 peak=1188 ppm1=1.087 ppm2=2.617

assign ( resid 40 and name HD3
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 3.9 0.8 0.8 volume=0.305 peak=1189 ppm1=1.091 ppm2=2.438

assign ( resid 40 and name HD2
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 4.1 0.8 0.8 volume=0.235 peak=1190 ppm1=1.234 ppm2=2.438

assign ( resid 40 and name HD3
  )
       ( resid 11 and name HA
  or resid 16 and name HA1
  or resid 74 and name HA
  or resid 78 and name HA
  or resid 94 and name HB2
  ) 4.0 0.8 0.8 volume=0.277 peak=1191 ppm1=1.090 ppm2=3.814

assign ( resid 18 and name HB3
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 3.5 0.7 0.7 volume=0.567 peak=1192 ppm1=2.010 ppm2=8.607

assign ( resid 14 and name HB3
  or resid 18 and name HB3
  or resid 88 and name HG2
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 3.7 0.7 0.7 volume=0.443 peak=1193 ppm1=1.978 ppm2=8.605

assign ( resid 18 and name HB2
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 3.4 0.7 0.7 volume=0.637 peak=1194 ppm1=2.077 ppm2=8.602

assign ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 88 and name HG2
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 3.8 0.8 0.8 volume=0.365 peak=1195 ppm1=1.932 ppm2=8.558

assign ( resid 14 and name HB3
  or resid 18 and name HB3
  or resid 88 and name HG2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.2 0.6 0.6 volume=1.016 peak=1196 ppm1=1.982 ppm2=8.378

assign ( resid 14 and name HB3
  or resid 18 and name HB3
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.8 0.8 0.8 volume=0.386 peak=1197 ppm1=1.990 ppm2=8.108

assign ( resid 14 and name HB3
  or resid 18 and name HB3
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 77 and name HN
  or resid 99 and name HN
  ) 3.7 0.7 0.7 volume=0.410 peak=1198 ppm1=2.008 ppm2=8.092

assign ( resid 13 and name HD3
  or resid 81 and name HD3
  or resid 81 and name HD2
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 3.9 0.8 0.8 volume=0.315 peak=1199 ppm1=1.801 ppm2=8.553

assign ( resid 13 and name HD3
  or resid 81 and name HD3
  or resid 81 and name HD2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 81 and name HN
  or resid 106 and name HN
  ) 3.7 0.7 0.7 volume=0.434 peak=1200 ppm1=1.797 ppm2=8.414

assign ( resid 25 and name HD2
  or resid 25 and name HD3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 38 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 81 and name HN
  or resid 106 and name HN
  ) 3.4 0.7 0.7 volume=0.731 peak=1201 ppm1=1.705 ppm2=8.420

assign ( resid 14 and name HB2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.3 0.7 0.7 volume=0.864 peak=1202 ppm1=2.127 ppm2=8.378

assign ( resid 18 and name HB2
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.6 0.7 0.7 volume=0.486 peak=1203 ppm1=2.086 ppm2=8.114

assign ( resid 56 and name HD3
  or resid 56 and name HD2
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 88 and name HN
  or resid 100 and name HE1
  ) 4.0 0.8 0.8 volume=0.277 peak=1204 ppm1=1.624 ppm2=7.826

assign ( resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 83 and name HD3
  or resid 83 and name HD2
  )
       ( resid 6 and name HD#
  or resid 27 and name HN
  or resid 51 and name HE#
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 3.8 0.8 0.8 volume=0.425 peak=1205 ppm1=1.618 ppm2=7.216

assign ( resid 60 and name HG13
  or resid 60 and name HG12
  or resid 83 and name HD3
  or resid 83 and name HD2
  )
       ( resid 6 and name HD#
  or resid 27 and name HN
  or resid 51 and name HE#
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 3.8 0.8 0.8 volume=0.448 peak=1206 ppm1=1.583 ppm2=7.205

assign ( resid 60 and name HG13
  or resid 60 and name HG12
  or resid 83 and name HD3
  or resid 83 and name HD2
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  or resid 90 and name HN
  ) 3.9 0.8 0.8 volume=0.283 peak=1207 ppm1=1.571 ppm2=8.878

assign ( resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 83 and name HD3
  or resid 83 and name HD2
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.9 0.6 0.6 volume=1.651 peak=1208 ppm1=1.612 ppm2=4.295

assign ( resid 60 and name HG12
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.2 0.6 0.6 volume=0.960 peak=1209 ppm1=1.557 ppm2=4.289

assign ( resid 18 and name HB3
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 92 and name HA
  or resid 106 and name HA
  ) 3.5 0.7 0.7 volume=0.567 peak=1210 ppm1=1.997 ppm2=4.372

assign ( resid 18 and name HB2
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.6 0.7 0.7 volume=0.508 peak=1211 ppm1=2.074 ppm2=4.379

assign ( resid 54 and name HB3
  )
       ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 2.9 0.6 0.6 volume=1.707 peak=1212 ppm1=2.055 ppm2=2.382

assign ( resid 54 and name HB2
  )
       ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 2.9 0.6 0.6 volume=1.669 peak=1213 ppm1=2.241 ppm2=2.377

assign ( resid 54 and name HB3
  )
       ( resid 17 and name HB
  or resid 54 and name HB2
  or resid 75 and name HB3
  or resid 75 and name HB2
  or resid 87 and name HB2
  or resid 102 and name HG2
  or resid 102 and name HG3
  ) 2.7 0.5 0.5 volume=2.772 peak=1214 ppm1=2.055 ppm2=2.238

assign ( resid 54 and name HB2
  )
       ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 25 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 2.7 0.5 0.5 volume=2.521 peak=1215 ppm1=2.234 ppm2=2.063

assign ( resid 15 and name HG2
  )
       ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 32 and name HG12
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 92 and name HB2
  or resid 97 and name HB2
  or resid 99 and name HB3
  ) 3.0 0.6 0.6 volume=1.529 peak=1216 ppm1=2.150 ppm2=1.643

assign ( resid 15 and name HG2
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 56 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.5 0.7 0.7 volume=0.625 peak=1217 ppm1=2.143 ppm2=1.983

assign ( resid 15 and name HG2
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 41 and name HB3
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 106 and name HB2
  ) 3.4 0.7 0.7 volume=0.694 peak=1218 ppm1=2.143 ppm2=1.865

assign ( resid 41 and name HG3
  or resid 41 and name HG2
  or resid 89 and name HG12
  )
       ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.0 0.6 0.6 volume=1.621 peak=1219 ppm1=1.772 ppm2=1.407

assign ( resid 89 and name HG13
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.0 0.6 0.6 volume=1.467 peak=1220 ppm1=1.403 ppm2=1.762

assign ( resid 15 and name HG3
  or resid 31 and name HG3
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 2.9 0.6 0.6 volume=1.808 peak=1221 ppm1=1.614 ppm2=2.154

assign ( resid 31 and name HG2
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.5 0.7 0.7 volume=0.643 peak=1222 ppm1=1.712 ppm2=2.132

assign ( resid 15 and name HG3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 3.4 0.7 0.7 volume=0.725 peak=1223 ppm1=1.624 ppm2=1.993

assign ( resid 41 and name HG3
  or resid 41 and name HG2
  or resid 89 and name HG12
  )
       ( resid 5 and name HB2
  or resid 13 and name HG2
  or resid 13 and name HD2
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  ) 2.9 0.6 0.6 volume=1.730 peak=1224 ppm1=1.789 ppm2=1.907

assign ( resid 32 and name HG12
  )
       ( resid 8 and name HD1#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.7 0.7 0.7 volume=1.245 peak=1225 ppm1=1.671 ppm2=0.931

assign ( resid 89 and name HG12
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.5 0.7 0.7 volume=1.896 peak=1226 ppm1=1.764 ppm2=0.913

assign ( resid 22 and name HG
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.3 0.7 0.7 volume=2.593 peak=1227 ppm1=1.601 ppm2=0.909

assign ( resid 89 and name HG13
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.5 0.7 0.7 volume=1.806 peak=1228 ppm1=1.402 ppm2=0.912

assign ( resid 76 and name HB2
  )
       ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 3.4 0.7 0.7 volume=0.745 peak=1229 ppm1=3.185 ppm2=2.674

assign ( resid 76 and name HB3
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  ) 3.3 0.7 0.7 volume=0.907 peak=1230 ppm1=2.668 ppm2=3.182

assign ( resid 15 and name HG3
  )
       ( resid 15 and name HD3
  or resid 43 and name HA
  ) 3.7 0.7 0.7 volume=0.436 peak=1231 ppm1=1.626 ppm2=3.591

assign ( resid 15 and name HG2
  )
       ( resid 15 and name HD3
  or resid 39 and name HD2
  or resid 39 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 3.5 0.7 0.7 volume=0.546 peak=1232 ppm1=2.155 ppm2=3.608

assign ( resid 41 and name HG3
  or resid 41 and name HG2
  )
       ( resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  or resid 58 and name HB3
  or resid 74 and name HB3
  ) 3.6 0.7 0.7 volume=0.467 peak=1233 ppm1=1.795 ppm2=3.316

assign ( resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.3 0.7 0.7 volume=0.841 peak=1234 ppm1=1.567 ppm2=3.158

assign ( resid 76 and name HB2
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 1 and name HB3
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB3
  ) 3.6 0.7 0.7 volume=0.492 peak=1235 ppm1=3.184 ppm2=3.880

assign ( resid 76 and name HB3
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 1 and name HB3
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB3
  or resid 94 and name HB2
  ) 3.4 0.7 0.7 volume=0.656 peak=1236 ppm1=2.677 ppm2=3.877

assign ( resid 54 and name HB2
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 105 and name HA
  or resid 106 and name HA
  ) 3.4 0.7 0.7 volume=0.642 peak=1237 ppm1=2.246 ppm2=4.333

assign ( resid 15 and name HG2
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.6 0.7 0.7 volume=0.527 peak=1238 ppm1=2.152 ppm2=4.060

assign ( resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 24 and name HA
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 52 and name HA2
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 87 and name HD2
  ) 3.8 0.8 0.8 volume=0.378 peak=1239 ppm1=1.570 ppm2=4.105

assign ( resid 15 and name HG3
  or resid 32 and name HG12
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 24 and name HA
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 87 and name HD2
  or resid 88 and name HA
  ) 3.8 0.8 0.8 volume=0.381 peak=1240 ppm1=1.627 ppm2=4.087

assign ( resid 41 and name HG3
  or resid 41 and name HG2
  or resid 89 and name HG12
  )
       ( resid 41 and name HA
  or resid 64 and name HA
  or resid 73 and name HA
  or resid 87 and name HA
  ) 3.9 0.8 0.8 volume=0.330 peak=1241 ppm1=1.793 ppm2=5.084

assign ( resid 44 and name HG3
  )
       ( resid 23 and name HA
  or resid 44 and name HA
  or resid 68 and name HA
  ) 3.9 0.8 0.8 volume=0.327 peak=1242 ppm1=1.457 ppm2=5.155

assign ( resid 31 and name HG3
  or resid 44 and name HG2
  )
       ( resid 41 and name HA
  or resid 44 and name HA
  or resid 73 and name HA
  or resid 87 and name HA
  ) 3.8 0.8 0.8 volume=0.344 peak=1243 ppm1=1.577 ppm2=5.113

assign ( resid 41 and name HG3
  or resid 41 and name HG2
  )
       ( resid 14 and name HE22
  or resid 68 and name HD22
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  ) 3.9 0.8 0.8 volume=0.360 peak=1244 ppm1=1.793 ppm2=6.979

assign ( resid 32 and name HG12
  )
       ( resid 14 and name HE22
  or resid 71 and name HD#
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  ) 4.2 0.8 0.8 volume=0.238 peak=1245 ppm1=1.655 ppm2=6.969

assign ( resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  )
       ( resid 14 and name HE22
  or resid 71 and name HD#
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  ) 3.8 0.8 0.8 volume=0.418 peak=1246 ppm1=1.571 ppm2=6.966

assign ( resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 3.7 0.7 0.7 volume=0.395 peak=1247 ppm1=1.571 ppm2=8.619

assign ( resid 32 and name HG12
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  ) 3.8 0.8 0.8 volume=0.361 peak=1248 ppm1=1.670 ppm2=8.634

assign ( resid 31 and name HG2
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 4.0 0.8 0.8 volume=0.256 peak=1249 ppm1=1.713 ppm2=8.603

assign ( resid 76 and name HB2
  )
       ( resid 76 and name HN
  ) 3.9 0.8 0.8 volume=0.330 peak=1250 ppm1=3.174 ppm2=9.423

assign ( resid 76 and name HB3
  )
       ( resid 76 and name HN
  ) 3.6 0.7 0.7 volume=0.513 peak=1251 ppm1=2.682 ppm2=9.427

assign ( resid 76 and name HB3
  )
       ( resid 30 and name HN
  or resid 37 and name HN
  or resid 77 and name HN
  ) 3.8 0.8 0.8 volume=0.336 peak=1252 ppm1=2.681 ppm2=8.045

assign ( resid 76 and name HB2
  )
       ( resid 30 and name HN
  or resid 37 and name HN
  or resid 77 and name HN
  ) 3.9 0.8 0.8 volume=0.301 peak=1253 ppm1=3.199 ppm2=8.040

assign ( resid 89 and name HG13
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.8 0.8 0.8 volume=0.343 peak=1254 ppm1=1.391 ppm2=8.885

assign ( resid 15 and name HG3
  )
       ( resid 47 and name HN
  or resid 86 and name HN
  ) 4.0 0.8 0.8 volume=0.269 peak=1255 ppm1=1.621 ppm2=8.837

assign ( resid 41 and name HG3
  or resid 41 and name HG2
  or resid 89 and name HG12
  )
       ( resid 11 and name HN
  or resid 36 and name HN
  or resid 89 and name HN
  ) 4.1 0.8 0.8 volume=0.240 peak=1256 ppm1=1.758 ppm2=8.740

assign ( resid 89 and name HG13
  )
       ( resid 11 and name HN
  or resid 36 and name HN
  or resid 89 and name HN
  ) 3.9 0.8 0.8 volume=0.291 peak=1257 ppm1=1.396 ppm2=8.747

assign ( resid 32 and name HG13
  or resid 44 and name HG2
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 4.0 0.8 0.8 volume=0.249 peak=1258 ppm1=1.580 ppm2=8.472

assign ( resid 41 and name HG3
  or resid 41 and name HG2
  or resid 89 and name HG12
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 44 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  ) 3.9 0.8 0.8 volume=0.320 peak=1259 ppm1=1.770 ppm2=7.643

assign ( resid 32 and name HG12
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 44 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  ) 4.0 0.8 0.8 volume=0.254 peak=1260 ppm1=1.667 ppm2=7.635

assign ( resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  )
       ( resid 41 and name HN
  or resid 44 and name HN
  or resid 79 and name HN
  or resid 84 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  ) 3.8 0.8 0.8 volume=0.340 peak=1261 ppm1=1.575 ppm2=7.614

assign ( resid 39 and name HG2
  or resid 39 and name HG3
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 56 and name HA
  or resid 59 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 4.0 0.8 0.8 volume=0.247 peak=1262 ppm1=1.776 ppm2=4.301

assign ( resid 44 and name HG3
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 4.1 0.8 0.8 volume=0.239 peak=1263 ppm1=1.464 ppm2=4.290

assign ( resid 38 and name HG2
  or resid 38 and name HG3
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.8 0.8 0.8 volume=0.342 peak=1264 ppm1=1.694 ppm2=4.290

assign ( resid 76 and name HB2
  )
       ( resid 13 and name HG3
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 60 and name HG12
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 4.1 0.8 0.8 volume=0.234 peak=1265 ppm1=3.162 ppm2=1.524

assign ( resid 76 and name HB3
  )
       ( resid 13 and name HG3
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.7 0.7 0.7 volume=0.446 peak=1266 ppm1=2.684 ppm2=1.531

assign ( resid 76 and name HB3
  )
       ( resid 8 and name HD1#
  or resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 32 and name HD1#
  or resid 63 and name HD1#
  or resid 65 and name HG2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 89 and name HG2#
  or resid 107 and name HG2#
  ) 4.8 1.0 1.0 volume=0.242 peak=1267 ppm1=2.691 ppm2=0.948

assign ( resid 76 and name HB2
  )
       ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 29 and name HG2
  or resid 32 and name HG2#
  or resid 65 and name HG2#
  ) 4.6 0.9 0.9 volume=0.242 peak=1268 ppm1=3.191 ppm2=0.976

assign ( resid 15 and name HG3
  or resid 31 and name HG3
  )
       ( resid 43 and name HG2#
  ) 4.4 0.9 0.9 volume=0.423 peak=1269 ppm1=1.602 ppm2=-0.100

assign ( resid 31 and name HG2
  )
       ( resid 43 and name HG2#
  ) 4.4 0.9 0.9 volume=0.457 peak=1270 ppm1=1.720 ppm2=-0.105

assign ( resid 87 and name HG3
  or resid 89 and name HG13
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.7 0.7 0.7 volume=0.457 peak=1271 ppm1=1.399 ppm2=2.135

assign ( resid 89 and name HG13
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.5 0.7 0.7 volume=0.627 peak=1272 ppm1=1.418 ppm2=1.972

assign ( resid 12 and name HD2#
  or resid 90 and name HD2#
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 25 and name HG3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.7 0.7 0.7 volume=1.268 peak=1273 ppm1=0.873 ppm2=1.462

assign ( resid 22 and name HD1#
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.6 0.7 0.7 volume=3.123 peak=1274 ppm1=1.356 ppm2=1.032

assign ( resid 87 and name HG3
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 106 and name HA
  ) 3.8 0.8 0.8 volume=0.371 peak=1275 ppm1=1.404 ppm2=4.379

assign ( resid 9 and name HG13
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 56 and name HA
  or resid 59 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  or resid 106 and name HA
  ) 3.6 0.7 0.7 volume=0.487 peak=1276 ppm1=1.132 ppm2=4.319

assign ( resid 22 and name HD1#
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.8 0.8 0.8 volume=1.052 peak=1277 ppm1=1.356 ppm2=4.268

assign ( resid 22 and name HG
  or resid 97 and name HG
  )
       ( resid 6 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  or resid 92 and name HN
  ) 3.9 0.8 0.8 volume=0.325 peak=1278 ppm1=1.606 ppm2=8.173

assign ( resid 22 and name HD1#
  )
       ( resid 8 and name HN
  or resid 28 and name HN
  or resid 52 and name HN
  or resid 64 and name HD21
  ) 4.0 0.8 0.8 volume=0.785 peak=1279 ppm1=1.360 ppm2=7.916

assign ( resid 22 and name HD1#
  )
       ( resid 29 and name HN
  or resid 54 and name HE22
  or resid 74 and name HE3
  or resid 74 and name HZ2
  or resid 91 and name HD21
  ) 4.2 0.8 0.8 volume=0.617 peak=1280 ppm1=1.361 ppm2=7.540

assign ( resid 87 and name HG2
  )
       ( resid 43 and name HG1#
  ) 4.4 0.9 0.9 volume=0.433 peak=1281 ppm1=2.004 ppm2=0.470

assign ( resid 87 and name HG2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.8 1.0 1.0 volume=0.263 peak=1282 ppm1=2.017 ppm2=0.905

assign ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 21 and name HD2#
  or resid 42 and name HG3
  or resid 60 and name HD1#
  or resid 90 and name HD1#
  ) 3.9 0.8 0.8 volume=0.606 peak=1283 ppm1=1.499 ppm2=0.748

assign ( resid 87 and name HG3
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 4.7 0.9 0.9 volume=0.296 peak=1284 ppm1=1.405 ppm2=0.602

assign ( resid 22 and name HD1#
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 59 and name HD1#
  ) 4.9 1.0 1.0 volume=0.683 peak=1285 ppm1=1.344 ppm2=0.593

assign ( resid 59 and name HG13
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 59 and name HD1#
  ) 4.1 0.8 0.8 volume=0.631 peak=1286 ppm1=1.224 ppm2=0.589

assign ( resid 21 and name HG
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 59 and name HD1#
  ) 4.1 0.8 0.8 volume=0.701 peak=1287 ppm1=1.512 ppm2=0.595

assign ( resid 3 and name HG2
  or resid 92 and name HG
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  )
       ( resid 8 and name HD2#
  or resid 9 and name HG2#
  or resid 9 and name HD1#
  or resid 12 and name HD2#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 3.1 0.6 0.6 volume=3.737 peak=1288 ppm1=1.601 ppm2=0.853

assign ( resid 9 and name HG12
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 8 and name HD2#
  or resid 9 and name HG2#
  or resid 9 and name HD1#
  or resid 12 and name HD2#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 3.2 0.6 0.6 volume=3.165 peak=1289 ppm1=1.477 ppm2=0.853

assign ( resid 9 and name HG13
  )
       ( resid 8 and name HD2#
  or resid 9 and name HG2#
  or resid 9 and name HD1#
  or resid 63 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  ) 3.3 0.7 0.7 volume=2.719 peak=1290 ppm1=1.118 ppm2=0.848

assign ( resid 9 and name HG12
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 9 and name HG13
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 42 and name HG2
  ) 2.8 0.6 0.6 volume=2.539 peak=1291 ppm1=1.477 ppm2=1.122

assign ( resid 39 and name HG2
  or resid 39 and name HG3
  )
       ( resid 9 and name HG13
  or resid 19 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HG2
  or resid 42 and name HG2
  ) 3.3 0.7 0.7 volume=1.001 peak=1292 ppm1=1.772 ppm2=1.140

assign ( resid 92 and name HG
  or resid 97 and name HG
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  ) 2.6 0.5 0.5 volume=3.727 peak=1293 ppm1=1.600 ppm2=3.183

assign ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 2.6 0.5 0.5 volume=3.813 peak=1294 ppm1=1.491 ppm2=3.152

assign ( resid 22 and name HG
  or resid 78 and name HG2
  or resid 97 and name HG
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.6 0.7 0.7 volume=0.473 peak=1295 ppm1=1.587 ppm2=3.363

assign ( resid 54 and name HB3
  )
       ( resid 9 and name HA
  or resid 14 and name HA
  or resid 25 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 106 and name HA
  ) 3.9 0.8 0.8 volume=0.286 peak=1296 ppm1=2.065 ppm2=4.338

assign ( resid 22 and name HG
  or resid 78 and name HG2
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 16 and name HA1
  or resid 52 and name HA1
  or resid 74 and name HA
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB2
  ) 3.6 0.7 0.7 volume=0.510 peak=1297 ppm1=1.579 ppm2=3.846

assign ( resid 78 and name HG3
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 16 and name HA1
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB2
  ) 3.6 0.7 0.7 volume=0.497 peak=1298 ppm1=1.449 ppm2=3.852

assign ( resid 39 and name HG2
  or resid 39 and name HG3
  )
       ( resid 39 and name HD2
  or resid 39 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 3.0 0.6 0.6 volume=1.502 peak=1299 ppm1=1.776 ppm2=3.648

assign ( resid 3 and name HG2
  or resid 92 and name HG
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 56 and name HA
  or resid 59 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.1 0.6 0.6 volume=1.248 peak=1300 ppm1=1.606 ppm2=4.307

assign ( resid 13 and name HG3
  or resid 78 and name HG2
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.1 0.6 0.6 volume=1.275 peak=1301 ppm1=1.554 ppm2=4.292

assign ( resid 22 and name HD1#
  )
       ( resid 22 and name HA
  ) 4.5 0.9 0.9 volume=0.409 peak=1302 ppm1=1.359 ppm2=6.041

assign ( resid 13 and name HG2
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.8 0.8 0.8 volume=0.352 peak=1303 ppm1=1.882 ppm2=8.551

assign ( resid 3 and name HG2
  or resid 8 and name HG
  or resid 92 and name HG
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 21 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 4.0 0.8 0.8 volume=0.245 peak=1304 ppm1=1.617 ppm2=8.530

assign ( resid 9 and name HG12
  or resid 90 and name HG
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.5 0.7 0.7 volume=0.570 peak=1305 ppm1=1.464 ppm2=8.544

assign ( resid 21 and name HG
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 9 and name HN
  or resid 21 and name HN
  or resid 34 and name HN
  or resid 54 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.4 0.7 0.7 volume=0.647 peak=1306 ppm1=1.509 ppm2=8.508

assign ( resid 13 and name HG3
  or resid 21 and name HG
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 4.0 0.8 0.8 volume=0.269 peak=1307 ppm1=1.533 ppm2=8.373

assign ( resid 77 and name HB2
  or resid 77 and name HB3
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 102 and name HN
  ) 3.9 0.8 0.8 volume=0.306 peak=1308 ppm1=2.644 ppm2=8.200

assign ( resid 77 and name HB2
  or resid 77 and name HB3
  )
       ( resid 30 and name HN
  or resid 37 and name HN
  or resid 77 and name HN
  ) 3.7 0.7 0.7 volume=0.430 peak=1309 ppm1=2.645 ppm2=8.058

assign ( resid 8 and name HG
  )
       ( resid 8 and name HN
  or resid 28 and name HN
  or resid 52 and name HN
  or resid 64 and name HD21
  ) 3.5 0.7 0.7 volume=0.593 peak=1310 ppm1=1.644 ppm2=7.938

assign ( resid 9 and name HG13
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.8 0.8 0.8 volume=0.334 peak=1311 ppm1=1.138 ppm2=8.541

assign ( resid 9 and name HG13
  )
       ( resid 7 and name HN
  or resid 10 and name HN
  or resid 26 and name HN
  or resid 105 and name HN
  ) 3.9 0.8 0.8 volume=0.326 peak=1312 ppm1=1.121 ppm2=8.321

assign ( resid 21 and name HG
  or resid 90 and name HG
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.8 0.8 0.8 volume=0.346 peak=1313 ppm1=1.500 ppm2=8.885

assign ( resid 59 and name HG12
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.7 0.7 0.7 volume=0.410 peak=1314 ppm1=1.321 ppm2=8.882

assign ( resid 59 and name HG13
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  or resid 90 and name HN
  ) 4.0 0.8 0.8 volume=0.266 peak=1315 ppm1=1.234 ppm2=8.871

assign ( resid 9 and name HG12
  or resid 78 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  or resid 90 and name HN
  ) 3.7 0.7 0.7 volume=0.412 peak=1316 ppm1=1.467 ppm2=8.863

assign ( resid 13 and name HG2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.9 0.8 0.8 volume=0.289 peak=1317 ppm1=1.858 ppm2=8.383

assign ( resid 78 and name HG3
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 102 and name HN
  or resid 104 and name HN
  ) 4.0 0.8 0.8 volume=0.251 peak=1318 ppm1=1.451 ppm2=8.204

assign ( resid 13 and name HG3
  or resid 78 and name HG2
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  ) 4.0 0.8 0.8 volume=0.260 peak=1319 ppm1=1.544 ppm2=8.198

assign ( resid 8 and name HG
  or resid 97 and name HG
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 7 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.6 0.7 0.7 volume=0.495 peak=1320 ppm1=1.630 ppm2=4.571

assign ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 69 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.9 0.8 0.8 volume=0.321 peak=1321 ppm1=1.497 ppm2=4.565

assign ( resid 22 and name HD1#
  )
       ( resid 2 and name HA
  or resid 34 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 4.1 0.8 0.8 volume=0.704 peak=1322 ppm1=1.354 ppm2=4.520

assign ( resid 77 and name HB2
  or resid 77 and name HB3
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.5 0.7 0.7 volume=0.576 peak=1323 ppm1=2.657 ppm2=4.273

assign ( resid 38 and name HG2
  or resid 38 and name HG3
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  or resid 83 and name HG3
  ) 3.7 0.7 0.7 volume=0.512 peak=1324 ppm1=1.687 ppm2=1.266

assign ( resid 42 and name HG3
  )
       ( resid 19 and name HG2#
  or resid 39 and name HB3
  or resid 42 and name HG2
  ) 3.3 0.7 0.7 volume=1.154 peak=1325 ppm1=0.784 ppm2=1.165

assign ( resid 63 and name HG
  or resid 79 and name HG
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 17 and name HG2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.3 0.7 0.7 volume=2.382 peak=1326 ppm1=1.727 ppm2=0.910

assign ( resid 9 and name HG13
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 104 and name HG3
  or resid 104 and name HG2
  ) 2.7 0.5 0.5 volume=2.724 peak=1327 ppm1=1.116 ppm2=1.479

assign ( resid 42 and name HG3
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 60 and name HG12
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.3 0.7 0.7 volume=0.837 peak=1328 ppm1=0.787 ppm2=1.521

assign ( resid 8 and name HG
  or resid 38 and name HG2
  or resid 38 and name HG3
  )
       ( resid 25 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 63 and name HN
  or resid 67 and name HN
  or resid 81 and name HN
  ) 3.6 0.7 0.7 volume=0.524 peak=1329 ppm1=1.673 ppm2=8.448

assign ( resid 63 and name HG
  or resid 79 and name HG
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.4 0.7 0.7 volume=0.656 peak=1330 ppm1=1.741 ppm2=8.402

assign ( resid 21 and name HD2#
  or resid 90 and name HD1#
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 4.4 0.9 0.9 volume=0.426 peak=1331 ppm1=0.729 ppm2=8.196

assign ( resid 21 and name HD2#
  or resid 90 and name HD1#
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 54 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 4.5 0.9 0.9 volume=0.388 peak=1332 ppm1=0.723 ppm2=8.493

assign ( resid 21 and name HD2#
  or resid 90 and name HD1#
  )
       ( resid 22 and name HN
  or resid 72 and name HN
  or resid 82 and name HN
  ) 4.3 0.9 0.9 volume=0.497 peak=1333 ppm1=0.722 ppm2=9.291

assign ( resid 21 and name HD2#
  or resid 90 and name HD1#
  )
       ( resid 66 and name HN
  or resid 74 and name HN
  ) 4.3 0.9 0.9 volume=0.486 peak=1334 ppm1=0.722 ppm2=9.073

assign ( resid 12 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  )
       ( resid 12 and name HN
  ) 4.1 0.8 0.8 volume=0.655 peak=1335 ppm1=0.881 ppm2=9.516

assign ( resid 12 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  or resid 90 and name HN
  ) 3.9 0.8 0.8 volume=0.876 peak=1336 ppm1=0.871 ppm2=8.868

assign ( resid 22 and name HD2#
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.8 0.8 0.8 volume=1.129 peak=1337 ppm1=1.039 ppm2=8.884

assign ( resid 12 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  )
       ( resid 11 and name HN
  or resid 89 and name HN
  ) 4.3 0.9 0.9 volume=0.531 peak=1338 ppm1=0.870 ppm2=8.758

assign ( resid 12 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  )
       ( resid 48 and name HD21
  or resid 85 and name HN
  or resid 88 and name HN
  or resid 107 and name HN
  ) 4.6 0.9 0.9 volume=0.347 peak=1339 ppm1=0.876 ppm2=7.786

assign ( resid 12 and name HD2#
  or resid 79 and name HD1#
  )
       ( resid 18 and name HE21
  or resid 68 and name HD21
  or resid 80 and name HN
  or resid 85 and name HN
  or resid 107 and name HN
  ) 4.3 0.9 0.9 volume=0.520 peak=1340 ppm1=0.910 ppm2=7.747

assign ( resid 22 and name HD2#
  )
       ( resid 22 and name HA
  ) 3.7 0.7 0.7 volume=1.180 peak=1341 ppm1=1.037 ppm2=6.033

assign ( resid 21 and name HD2#
  or resid 90 and name HD1#
  )
       ( resid 21 and name HA
  or resid 30 and name HA
  or resid 45 and name HA
  ) 4.2 0.8 0.8 volume=0.558 peak=1342 ppm1=0.723 ppm2=5.231

assign ( resid 21 and name HD2#
  or resid 90 and name HD1#
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 4.0 0.8 0.8 volume=0.803 peak=1343 ppm1=0.726 ppm2=4.408

assign ( resid 90 and name HD2#
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  or resid 106 and name HA
  ) 3.8 0.8 0.8 volume=1.116 peak=1344 ppm1=0.872 ppm2=4.391

assign ( resid 12 and name HD2#
  or resid 79 and name HD1#
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.7 0.7 0.7 volume=1.279 peak=1345 ppm1=0.916 ppm2=4.265

assign ( resid 22 and name HD2#
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.8 0.8 0.8 volume=1.113 peak=1346 ppm1=1.036 ppm2=4.269

assign ( resid 12 and name HD2#
  or resid 79 and name HD1#
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 1 and name HB3
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 16 and name HA1
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB3
  or resid 94 and name HB2
  ) 4.0 0.8 0.8 volume=0.810 peak=1347 ppm1=0.918 ppm2=3.870

assign ( resid 90 and name HD2#
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 16 and name HA1
  or resid 52 and name HA1
  or resid 74 and name HA
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB2
  ) 3.4 0.7 0.7 volume=2.147 peak=1348 ppm1=0.871 ppm2=3.848

assign ( resid 21 and name HD2#
  or resid 90 and name HD1#
  )
       ( resid 6 and name HB2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 76 and name HB2
  ) 4.1 0.8 0.8 volume=0.686 peak=1349 ppm1=0.732 ppm2=3.206

assign ( resid 21 and name HD2#
  or resid 90 and name HD1#
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 20 and name HA1
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  ) 4.3 0.9 0.9 volume=0.511 peak=1350 ppm1=0.722 ppm2=2.958

assign ( resid 21 and name HD2#
  or resid 90 and name HD1#
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 4.3 0.9 0.9 volume=0.503 peak=1351 ppm1=0.726 ppm2=3.474

assign ( resid 21 and name HD2#
  or resid 90 and name HD1#
  )
       ( resid 12 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 40 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 4.0 0.8 0.8 volume=0.745 peak=1352 ppm1=0.725 ppm2=2.016

assign ( resid 21 and name HD2#
  or resid 90 and name HD1#
  )
       ( resid 13 and name HG3
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.2 0.6 0.6 volume=2.970 peak=1353 ppm1=0.725 ppm2=1.531

assign ( resid 12 and name HD2#
  or resid 90 and name HD2#
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.4 0.7 0.7 volume=2.075 peak=1354 ppm1=0.870 ppm2=1.574

assign ( resid 12 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 3.2 0.6 0.6 volume=2.886 peak=1355 ppm1=0.884 ppm2=1.777

assign ( resid 22 and name HD2#
  )
       ( resid 22 and name HD1#
  or resid 40 and name HB3
  or resid 55 and name HB#
  ) 3.6 0.7 0.7 volume=2.645 peak=1356 ppm1=1.039 ppm2=1.358

assign ( resid 12 and name HG
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.8 0.8 0.8 volume=1.093 peak=1357 ppm1=1.318 ppm2=0.895

assign ( resid 29 and name HG2
  )
       ( resid 29 and name HG3
  ) 3.2 0.6 0.6 volume=0.961 peak=1358 ppm1=0.976 ppm2=0.418

assign ( resid 22 and name HD2#
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 59 and name HD1#
  ) 5.1 1.0 1.0 volume=0.569 peak=1359 ppm1=1.044 ppm2=0.594

assign ( resid 12 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  )
       ( resid 12 and name HG
  or resid 22 and name HD1#
  or resid 55 and name HB#
  or resid 59 and name HG12
  or resid 83 and name HG3
  ) 3.5 0.7 0.7 volume=2.588 peak=1360 ppm1=0.883 ppm2=1.326

assign ( resid 22 and name HD2#
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.4 0.7 0.7 volume=2.265 peak=1361 ppm1=1.034 ppm2=1.578

assign ( resid 90 and name HD2#
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 4.3 0.9 0.9 volume=0.503 peak=1362 ppm1=0.871 ppm2=2.868

assign ( resid 12 and name HD2#
  or resid 79 and name HD1#
  )
       ( resid 36 and name HB2
  or resid 58 and name HB2
  or resid 61 and name HB3
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  ) 4.3 0.9 0.9 volume=0.475 peak=1363 ppm1=0.907 ppm2=2.700

assign ( resid 25 and name HG2
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 81 and name HN
  or resid 106 and name HN
  ) 3.3 0.7 0.7 volume=0.868 peak=1364 ppm1=1.596 ppm2=8.413

assign ( resid 25 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 25 and name HN
  or resid 38 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 81 and name HN
  or resid 106 and name HN
  ) 3.2 0.6 0.6 volume=1.052 peak=1365 ppm1=1.503 ppm2=8.422

assign ( resid 22 and name HD2#
  )
       ( resid 23 and name HN
  or resid 73 and name HN
  ) 4.5 0.9 0.9 volume=0.414 peak=1366 ppm1=1.038 ppm2=9.610

assign ( resid 29 and name HG2
  )
       ( resid 29 and name HN
  or resid 54 and name HE22
  or resid 74 and name HZ2
  or resid 84 and name HN
  or resid 91 and name HD21
  ) 3.7 0.7 0.7 volume=0.392 peak=1367 ppm1=0.992 ppm2=7.547

assign ( resid 29 and name HG3
  )
       ( resid 29 and name HN
  or resid 54 and name HE22
  or resid 74 and name HE3
  or resid 74 and name HZ2
  or resid 91 and name HD21
  ) 3.9 0.8 0.8 volume=0.311 peak=1368 ppm1=0.394 ppm2=7.537

assign ( resid 8 and name HD1#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  )
       ( resid 6 and name HD#
  or resid 51 and name HE#
  or resid 71 and name HE#
  or resid 74 and name HZ3
  or resid 74 and name HD1
  or resid 74 and name HH2
  or resid 101 and name HD#
  or resid 101 and name HZ
  ) 4.5 0.9 0.9 volume=0.519 peak=1369 ppm1=0.907 ppm2=7.265

assign ( resid 29 and name HG3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.7 0.7 0.7 volume=0.448 peak=1370 ppm1=0.391 ppm2=4.073

assign ( resid 25 and name HG2
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 56 and name HA
  or resid 59 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.4 0.7 0.7 volume=0.734 peak=1371 ppm1=1.591 ppm2=4.304

assign ( resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 81 and name HA
  or resid 102 and name HA
  ) 3.3 0.7 0.7 volume=0.806 peak=1372 ppm1=1.510 ppm2=4.189

assign ( resid 25 and name HG2
  )
       ( resid 4 and name HB3
  or resid 6 and name HB3
  or resid 13 and name HE3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.3 0.7 0.7 volume=0.772 peak=1373 ppm1=1.606 ppm2=3.029

assign ( resid 12 and name HD2#
  or resid 79 and name HD1#
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 68 and name HB3
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.6 0.7 0.7 volume=1.430 peak=1374 ppm1=0.919 ppm2=2.995

assign ( resid 22 and name HD2#
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 4.3 0.9 0.9 volume=0.519 peak=1375 ppm1=1.029 ppm2=2.857

assign ( resid 40 and name HG2
  )
       ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 25 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.9 0.8 0.8 volume=0.294 peak=1376 ppm1=1.092 ppm2=2.061

assign ( resid 22 and name HD2#
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 4.1 0.8 0.8 volume=0.761 peak=1377 ppm1=1.035 ppm2=2.132

assign ( resid 12 and name HD2#
  or resid 79 and name HD1#
  )
       ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.9 0.8 0.8 volume=0.890 peak=1378 ppm1=0.920 ppm2=2.399

assign ( resid 12 and name HD2#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 107 and name HB
  ) 3.7 0.7 0.7 volume=1.235 peak=1379 ppm1=0.900 ppm2=2.118

assign ( resid 8 and name HD1#
  or resid 63 and name HD1#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  )
       ( resid 8 and name HB2
  or resid 12 and name HB3
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 104 and name HB3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  or resid 106 and name HB3
  ) 2.8 0.6 0.6 volume=7.025 peak=1380 ppm1=0.924 ppm2=1.718

assign ( resid 29 and name HG3
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.9 0.8 0.8 volume=0.322 peak=1381 ppm1=0.388 ppm2=1.585

assign ( resid 25 and name HG2
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 87 and name HB3
  or resid 107 and name HB
  ) 3.1 0.6 0.6 volume=1.307 peak=1382 ppm1=1.606 ppm2=2.104

assign ( resid 25 and name HG2
  )
       ( resid 12 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 40 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.7 0.7 0.7 volume=0.410 peak=1383 ppm1=1.598 ppm2=2.013

assign ( resid 25 and name HG2
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  or resid 106 and name HB3
  ) 2.4 0.5 0.5 volume=5.456 peak=1384 ppm1=1.598 ppm2=1.710

assign ( resid 25 and name HG2
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 2.3 0.5 0.5 volume=7.185 peak=1385 ppm1=1.599 ppm2=1.504

assign ( resid 25 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 4 and name HB3
  or resid 6 and name HB3
  or resid 13 and name HE3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 2.7 0.5 0.5 volume=3.021 peak=1386 ppm1=1.492 ppm2=3.026

assign ( resid 8 and name HD1#
  or resid 92 and name HD1#
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  or resid 106 and name HA
  ) 3.5 0.7 0.7 volume=1.855 peak=1387 ppm1=0.899 ppm2=4.330

assign ( resid 8 and name HD1#
  or resid 63 and name HD1#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 70 and name HA
  or resid 84 and name HA
  ) 3.5 0.7 0.7 volume=1.743 peak=1388 ppm1=0.926 ppm2=4.482

assign ( resid 25 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.9 0.6 0.6 volume=1.944 peak=1389 ppm1=1.496 ppm2=4.291

assign ( resid 25 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 35 and name HB3
  or resid 37 and name HA
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 65 and name HA
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.1 0.6 0.6 volume=1.179 peak=1390 ppm1=1.501 ppm2=4.040

assign ( resid 8 and name HD1#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 4.0 0.8 0.8 volume=0.784 peak=1391 ppm1=0.906 ppm2=3.156

assign ( resid 83 and name HG3
  )
       ( resid 6 and name HD#
  or resid 27 and name HN
  or resid 51 and name HE#
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 3.6 0.7 0.7 volume=0.586 peak=1392 ppm1=1.286 ppm2=7.204

assign ( resid 83 and name HG2
  )
       ( resid 27 and name HN
  or resid 51 and name HE#
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 3.8 0.8 0.8 volume=0.419 peak=1393 ppm1=1.217 ppm2=7.203

assign ( resid 83 and name HG3
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 56 and name HA
  or resid 59 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.5 0.7 0.7 volume=0.569 peak=1394 ppm1=1.309 ppm2=4.306

assign ( resid 83 and name HG3
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.5 0.7 0.7 volume=0.636 peak=1395 ppm1=1.272 ppm2=4.290

assign ( resid 83 and name HG2
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.6 0.7 0.7 volume=0.526 peak=1396 ppm1=1.195 ppm2=4.290

assign ( resid 83 and name HG2
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.8 0.8 0.8 volume=0.380 peak=1397 ppm1=1.227 ppm2=4.273

assign ( resid 83 and name HG3
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 68 and name HB3
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 100 and name HB3
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.7 0.7 0.7 volume=0.430 peak=1398 ppm1=1.311 ppm2=2.991

assign ( resid 83 and name HG3
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.7 0.7 0.7 volume=0.414 peak=1399 ppm1=1.281 ppm2=3.002

assign ( resid 83 and name HG3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 40 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.3 0.7 0.7 volume=0.795 peak=1400 ppm1=1.286 ppm2=2.009

assign ( resid 83 and name HG2
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 102 and name HB2
  ) 3.5 0.7 0.7 volume=0.551 peak=1401 ppm1=1.210 ppm2=1.997

assign ( resid 8 and name HD2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.7 0.7 0.7 volume=1.214 peak=1402 ppm1=0.832 ppm2=8.541

assign ( resid 63 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.8 0.8 0.8 volume=1.098 peak=1403 ppm1=0.885 ppm2=8.380

assign ( resid 8 and name HD2#
  or resid 92 and name HD2#
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 4.2 0.8 0.8 volume=0.553 peak=1404 ppm1=0.842 ppm2=8.251

assign ( resid 8 and name HD2#
  or resid 92 and name HD2#
  )
       ( resid 8 and name HN
  or resid 28 and name HN
  or resid 52 and name HN
  or resid 64 and name HD21
  ) 3.7 0.7 0.7 volume=1.238 peak=1405 ppm1=0.839 ppm2=7.927

assign ( resid 8 and name HD2#
  or resid 92 and name HD2#
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 62 and name HD21
  or resid 101 and name HE#
  ) 4.2 0.8 0.8 volume=0.772 peak=1406 ppm1=0.844 ppm2=7.345

assign ( resid 8 and name HD2#
  or resid 92 and name HD2#
  )
       ( resid 14 and name HE22
  or resid 71 and name HD#
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  ) 4.5 0.9 0.9 volume=0.477 peak=1407 ppm1=0.830 ppm2=6.966

assign ( resid 63 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  )
       ( resid 4 and name HD2
  or resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HD#
  or resid 72 and name HE#
  or resid 91 and name HD22
  or resid 95 and name HD21
  ) 4.3 0.9 0.9 volume=0.598 peak=1408 ppm1=0.883 ppm2=6.936

assign ( resid 8 and name HD2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 7 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.2 0.6 0.6 volume=2.817 peak=1409 ppm1=0.832 ppm2=4.573

assign ( resid 63 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 2.8 0.6 0.6 volume=6.408 peak=1410 ppm1=0.888 ppm2=4.476

assign ( resid 8 and name HD2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  or resid 106 and name HA
  ) 3.2 0.6 0.6 volume=2.849 peak=1411 ppm1=0.842 ppm2=4.330

assign ( resid 63 and name HD2#
  or resid 97 and name HD1#
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  ) 4.9 1.0 1.0 volume=0.238 peak=1412 ppm1=0.890 ppm2=3.190

assign ( resid 8 and name HD2#
  or resid 92 and name HD2#
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 44 and name HD2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.9 0.8 0.8 volume=0.941 peak=1413 ppm1=0.845 ppm2=3.170

assign ( resid 8 and name HD2#
  or resid 92 and name HD2#
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 68 and name HB3
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.8 0.8 0.8 volume=1.106 peak=1414 ppm1=0.844 ppm2=2.998

assign ( resid 63 and name HD2#
  or resid 97 and name HD1#
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.9 0.8 0.8 volume=0.848 peak=1415 ppm1=0.889 ppm2=3.013

assign ( resid 8 and name HD2#
  or resid 92 and name HD2#
  )
       ( resid 29 and name HE3
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 64 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB2
  or resid 95 and name HB3
  ) 4.1 0.8 0.8 volume=0.637 peak=1416 ppm1=0.841 ppm2=2.791

assign ( resid 63 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  )
       ( resid 29 and name HE3
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 64 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB2
  or resid 95 and name HB3
  ) 4.7 0.9 0.9 volume=0.317 peak=1417 ppm1=0.876 ppm2=2.789

assign ( resid 63 and name HD2#
  or resid 97 and name HD1#
  )
       ( resid 3 and name HB3
  or resid 8 and name HB2
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 2.7 0.5 0.5 volume=8.427 peak=1418 ppm1=0.888 ppm2=1.736

assign ( resid 8 and name HD2#
  or resid 92 and name HD2#
  or resid 97 and name HD2#
  )
       ( resid 3 and name HG2
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG12
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  ) 2.5 0.5 0.5 volume=14.679 peak=1419 ppm1=0.844 ppm2=1.617

assign ( resid 21 and name HD1#
  )
       ( resid 13 and name HG3
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 60 and name HG12
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.1 0.6 0.6 volume=3.581 peak=1420 ppm1=0.594 ppm2=1.522

assign ( resid 21 and name HD1#
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 4.4 0.9 0.9 volume=0.458 peak=1421 ppm1=0.587 ppm2=2.161

assign ( resid 21 and name HD1#
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 20 and name HA1
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 4.3 0.9 0.9 volume=0.503 peak=1422 ppm1=0.592 ppm2=2.953

assign ( resid 21 and name HD1#
  )
       ( resid 2 and name HA
  or resid 34 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.5 0.7 0.7 volume=1.754 peak=1423 ppm1=0.595 ppm2=4.529

assign ( resid 21 and name HD1#
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  or resid 106 and name HA
  ) 3.9 0.8 0.8 volume=0.863 peak=1424 ppm1=0.586 ppm2=4.390

assign ( resid 21 and name HD1#
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 4.3 0.9 0.9 volume=0.495 peak=1425 ppm1=0.599 ppm2=4.213

assign ( resid 21 and name HD1#
  )
       ( resid 21 and name HA
  or resid 30 and name HA
  or resid 45 and name HA
  ) 3.4 0.7 0.7 volume=2.088 peak=1426 ppm1=0.593 ppm2=5.248

assign ( resid 21 and name HD1#
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 54 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.6 0.7 0.7 volume=1.557 peak=1427 ppm1=0.593 ppm2=8.491

assign ( resid 21 and name HD1#
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.9 0.8 0.8 volume=0.962 peak=1428 ppm1=0.588 ppm2=8.226

assign ( resid 21 and name HD1#
  )
       ( resid 22 and name HN
  or resid 82 and name HN
  ) 3.9 0.8 0.8 volume=0.945 peak=1429 ppm1=0.591 ppm2=9.288

assign ( resid 19 and name HG2#
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.9 0.8 0.8 volume=0.925 peak=1430 ppm1=1.169 ppm2=8.481

assign ( resid 19 and name HG2#
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 64 and name HD21
  or resid 101 and name HN
  ) 3.9 0.8 0.8 volume=0.985 peak=1431 ppm1=1.176 ppm2=7.990

assign ( resid 19 and name HG2#
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.6 0.7 0.7 volume=1.475 peak=1432 ppm1=1.169 ppm2=8.116

assign ( resid 37 and name HG2#
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 37 and name HN
  or resid 77 and name HN
  or resid 101 and name HN
  ) 3.8 0.8 0.8 volume=1.011 peak=1433 ppm1=1.093 ppm2=8.026

assign ( resid 37 and name HG1#
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.8 0.8 0.8 volume=0.998 peak=1434 ppm1=1.258 ppm2=8.134

assign ( resid 37 and name HG1#
  )
       ( resid 25 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 63 and name HN
  or resid 67 and name HN
  or resid 81 and name HN
  ) 3.7 0.7 0.7 volume=1.216 peak=1435 ppm1=1.259 ppm2=8.449

assign ( resid 37 and name HG1#
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 37 and name HN
  or resid 77 and name HN
  or resid 101 and name HN
  ) 4.1 0.8 0.8 volume=0.660 peak=1436 ppm1=1.261 ppm2=8.023

assign ( resid 37 and name HG1#
  )
       ( resid 40 and name HN
  or resid 66 and name HN
  or resid 74 and name HN
  ) 3.9 0.8 0.8 volume=0.850 peak=1437 ppm1=1.262 ppm2=9.046

assign ( resid 65 and name HG1#
  )
       ( resid 66 and name HN
  or resid 74 and name HN
  ) 3.5 0.7 0.7 volume=1.649 peak=1438 ppm1=1.046 ppm2=9.064

assign ( resid 65 and name HG1#
  )
       ( resid 13 and name HN
  or resid 18 and name HN
  or resid 32 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 3.1 0.6 0.6 volume=3.853 peak=1439 ppm1=1.045 ppm2=8.589

assign ( resid 19 and name HG2#
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 92 and name HA
  or resid 106 and name HA
  ) 4.2 0.8 0.8 volume=0.555 peak=1440 ppm1=1.169 ppm2=4.375

assign ( resid 19 and name HG2#
  )
       ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 102 and name HA
  ) 3.4 0.7 0.7 volume=2.146 peak=1441 ppm1=1.170 ppm2=4.198

assign ( resid 37 and name HG2#
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 56 and name HA
  or resid 59 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.9 0.8 0.8 volume=0.874 peak=1442 ppm1=1.093 ppm2=4.310

assign ( resid 37 and name HG2#
  )
       ( resid 37 and name HA
  or resid 53 and name HA
  or resid 65 and name HA
  or resid 80 and name HA1
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.3 0.7 0.7 volume=2.525 peak=1443 ppm1=1.090 ppm2=4.026

assign ( resid 21 and name HD1#
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 4.9 1.0 1.0 volume=0.245 peak=1444 ppm1=0.597 ppm2=3.461

assign ( resid 21 and name HD1#
  )
       ( resid 6 and name HB2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 76 and name HB2
  ) 4.4 0.9 0.9 volume=0.437 peak=1445 ppm1=0.596 ppm2=3.210

assign ( resid 19 and name HG2#
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 44 and name HD2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  ) 4.6 0.9 0.9 volume=0.325 peak=1446 ppm1=1.162 ppm2=3.180

assign ( resid 19 and name HG2#
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 4.5 0.9 0.9 volume=0.374 peak=1447 ppm1=1.157 ppm2=2.881

assign ( resid 19 and name HG2#
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 4.5 0.9 0.9 volume=0.410 peak=1448 ppm1=1.172 ppm2=2.441

assign ( resid 19 and name HG2#
  )
       ( resid 3 and name HD3
  or resid 32 and name HB
  or resid 44 and name HD3
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 4.6 0.9 0.9 volume=0.344 peak=1449 ppm1=1.165 ppm2=3.122

assign ( resid 19 and name HG2#
  )
       ( resid 23 and name HA
  or resid 44 and name HA
  ) 4.6 0.9 0.9 volume=0.362 peak=1450 ppm1=1.172 ppm2=5.146

assign ( resid 19 and name HG2#
  )
       ( resid 19 and name HA
  or resid 71 and name HA
  ) 3.9 0.8 0.8 volume=0.939 peak=1451 ppm1=1.165 ppm2=5.000

assign ( resid 90 and name HD1#
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  or resid 90 and name HN
  ) 3.8 0.8 0.8 volume=1.128 peak=1452 ppm1=0.744 ppm2=8.879

assign ( resid 90 and name HD1#
  )
       ( resid 7 and name HN
  or resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 91 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  or resid 105 and name HN
  ) 4.3 0.9 0.9 volume=0.516 peak=1453 ppm1=0.741 ppm2=8.261

assign ( resid 90 and name HD1#
  )
       ( resid 48 and name HD21
  or resid 85 and name HN
  or resid 88 and name HN
  ) 4.5 0.9 0.9 volume=0.397 peak=1454 ppm1=0.743 ppm2=7.792

assign ( resid 90 and name HD1#
  )
       ( resid 11 and name HN
  or resid 36 and name HN
  or resid 89 and name HN
  ) 3.9 0.8 0.8 volume=0.898 peak=1455 ppm1=0.739 ppm2=8.744

assign ( resid 37 and name HG2#
  )
       ( resid 36 and name HN
  ) 4.6 0.9 0.9 volume=0.336 peak=1456 ppm1=1.089 ppm2=8.713

assign ( resid 37 and name HG2#
  )
       ( resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.9 0.8 0.8 volume=0.925 peak=1457 ppm1=1.093 ppm2=8.455

assign ( resid 17 and name HG2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid 18 and name HE21
  or resid 68 and name HD21
  or resid 80 and name HN
  or resid 107 and name HN
  ) 4.8 1.0 1.0 volume=0.277 peak=1458 ppm1=0.922 ppm2=7.725

assign ( resid 79 and name HD2#
  )
       ( resid 18 and name HE21
  or resid 68 and name HD21
  or resid 80 and name HN
  or resid 107 and name HN
  ) 3.9 0.8 0.8 volume=0.938 peak=1459 ppm1=0.873 ppm2=7.730

assign ( resid 79 and name HD2#
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  ) 3.8 0.8 0.8 volume=1.147 peak=1460 ppm1=0.876 ppm2=7.646

assign ( resid 43 and name HG1#
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 4.1 0.8 0.8 volume=0.640 peak=1461 ppm1=0.455 ppm2=8.132

assign ( resid 43 and name HG1#
  )
       ( resid 8 and name HN
  or resid 20 and name HN
  or resid 64 and name HD21
  or resid 101 and name HN
  ) 4.5 0.9 0.9 volume=0.396 peak=1462 ppm1=0.449 ppm2=7.975

assign ( resid 43 and name HG1#
  )
       ( resid 44 and name HN
  or resid 84 and name HN
  or resid 88 and name HE
  or resid 91 and name HD21
  or resid 95 and name HD22
  ) 4.2 0.8 0.8 volume=0.551 peak=1463 ppm1=0.460 ppm2=7.598

assign ( resid 43 and name HG1#
  )
       ( resid 4 and name HD2
  or resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 4.4 0.9 0.9 volume=0.518 peak=1464 ppm1=0.458 ppm2=6.921

assign ( resid 65 and name HG1#
  )
       ( resid 41 and name HA
  or resid 64 and name HA
  ) 3.8 0.8 0.8 volume=1.075 peak=1465 ppm1=1.045 ppm2=5.051

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 4.3 0.9 0.9 volume=0.535 peak=1466 ppm1=0.919 ppm2=4.409

assign ( resid 43 and name HG1#
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  or resid 106 and name HA
  ) 4.6 0.9 0.9 volume=0.349 peak=1467 ppm1=0.455 ppm2=4.381

assign ( resid 37 and name HG1#
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 56 and name HA
  or resid 59 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 4.5 0.9 0.9 volume=0.377 peak=1468 ppm1=1.263 ppm2=4.307

assign ( resid 79 and name HD2#
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 2.8 0.6 0.6 volume=6.127 peak=1469 ppm1=0.874 ppm2=4.271

assign ( resid 43 and name HG1#
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 4.7 0.9 0.9 volume=0.315 peak=1470 ppm1=0.457 ppm2=4.267

assign ( resid 37 and name HG1#
  )
       ( resid 37 and name HA
  or resid 53 and name HA
  or resid 65 and name HA
  or resid 80 and name HA1
  or resid 88 and name HA
  or resid 107 and name HA
  ) 3.6 0.7 0.7 volume=1.397 peak=1471 ppm1=1.256 ppm2=4.022

assign ( resid 43 and name HG1#
  )
       ( resid 12 and name HA
  or resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 4.1 0.8 0.8 volume=0.644 peak=1472 ppm1=0.457 ppm2=3.726

assign ( resid 90 and name HD1#
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 16 and name HA1
  or resid 52 and name HA1
  or resid 74 and name HA
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB2
  ) 3.6 0.7 0.7 volume=1.442 peak=1473 ppm1=0.746 ppm2=3.849

assign ( resid 90 and name HD1#
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 3.0 0.6 0.6 volume=4.204 peak=1474 ppm1=0.746 ppm2=4.396

assign ( resid 65 and name HG1#
  )
       ( resid 37 and name HA
  or resid 53 and name HA
  or resid 65 and name HA
  or resid 80 and name HA1
  or resid 93 and name HA2
  ) 3.3 0.7 0.7 volume=2.434 peak=1475 ppm1=1.039 ppm2=4.004

assign ( resid 19 and name HG2#
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 16 and name HA2
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 4.2 0.8 0.8 volume=0.568 peak=1476 ppm1=1.171 ppm2=4.546

assign ( resid 43 and name HG1#
  )
       ( resid 24 and name HA
  or resid 52 and name HA2
  or resid 87 and name HD2
  ) 4.3 0.9 0.9 volume=0.481 peak=1477 ppm1=0.451 ppm2=4.136

assign ( resid 43 and name HG1#
  )
       ( resid 15 and name HD3
  or resid 39 and name HD2
  or resid 39 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 4.0 0.8 0.8 volume=0.805 peak=1478 ppm1=0.456 ppm2=3.620

assign ( resid 12 and name HD1#
  )
       ( resid 12 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  ) 3.3 0.7 0.7 volume=2.353 peak=1479 ppm1=0.617 ppm2=3.753

assign ( resid 12 and name HD1#
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 56 and name HA
  or resid 59 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  or resid 106 and name HA
  ) 5.6 1.1 1.1 volume=0.100 peak=1480 ppm1=0.623 ppm2=4.319

assign ( resid 12 and name HD1#
  )
       ( resid 41 and name HA
  or resid 64 and name HA
  or resid 73 and name HA
  or resid 87 and name HA
  ) 4.5 0.9 0.9 volume=0.365 peak=1481 ppm1=0.619 ppm2=5.086

assign ( resid 43 and name HG1#
  )
       ( resid 19 and name HA
  or resid 64 and name HA
  or resid 71 and name HA
  ) 4.7 0.9 0.9 volume=0.299 peak=1482 ppm1=0.456 ppm2=5.016

assign ( resid 37 and name HG1#
  )
       ( resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 4.0 0.8 0.8 volume=0.813 peak=1483 ppm1=1.257 ppm2=3.438

assign ( resid 37 and name HG1#
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 44 and name HD2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  ) 4.6 0.9 0.9 volume=0.356 peak=1484 ppm1=1.255 ppm2=3.180

assign ( resid 65 and name HG1#
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 27 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 68 and name HB3
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 100 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 4.2 0.8 0.8 volume=0.621 peak=1485 ppm1=1.044 ppm2=2.976

assign ( resid 37 and name HG1#
  )
       ( resid 15 and name HG2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB2
  or resid 102 and name HG2
  or resid 102 and name HG3
  ) 3.4 0.7 0.7 volume=2.014 peak=1486 ppm1=1.258 ppm2=2.187

assign ( resid 37 and name HG1#
  )
       ( resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 99 and name HB2
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 4.0 0.8 0.8 volume=0.772 peak=1487 ppm1=1.259 ppm2=1.693

assign ( resid 65 and name HG1#
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 2.8 0.6 0.6 volume=6.873 peak=1488 ppm1=1.043 ppm2=2.001

assign ( resid 79 and name HD2#
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 2.9 0.6 0.6 volume=5.192 peak=1489 ppm1=0.874 ppm2=1.764

assign ( resid 43 and name HG1#
  )
       ( resid 43 and name HG2#
  ) 4.0 0.8 0.8 volume=2.206 peak=1490 ppm1=0.454 ppm2=-0.109

assign ( resid 37 and name HG1#
  )
       ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 4.0 0.8 0.8 volume=0.757 peak=1491 ppm1=1.260 ppm2=1.913

assign ( resid 65 and name HG1#
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 4.1 0.8 0.8 volume=0.706 peak=1492 ppm1=1.048 ppm2=1.789

assign ( resid 65 and name HG1#
  )
       ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 32 and name HG12
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 92 and name HB2
  or resid 97 and name HB2
  or resid 99 and name HB3
  ) 3.8 0.8 0.8 volume=1.048 peak=1493 ppm1=1.042 ppm2=1.642

assign ( resid 79 and name HD2#
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.7 0.7 0.7 volume=1.239 peak=1494 ppm1=0.873 ppm2=1.502

assign ( resid 43 and name HG1#
  )
       ( resid 13 and name HG3
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.7 0.7 0.7 volume=1.298 peak=1495 ppm1=0.459 ppm2=1.530

assign ( resid 12 and name HD1#
  )
       ( resid 12 and name HG
  or resid 55 and name HB#
  or resid 59 and name HG12
  or resid 83 and name HG3
  ) 3.3 0.7 0.7 volume=2.887 peak=1496 ppm1=0.624 ppm2=1.315

assign ( resid 12 and name HD1#
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 3.4 0.7 0.7 volume=2.038 peak=1497 ppm1=0.622 ppm2=1.784

assign ( resid 90 and name HD1#
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 38 and name HB2
  or resid 39 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 83 and name HB2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 4.4 0.9 0.9 volume=0.473 peak=1498 ppm1=0.743 ppm2=1.954

assign ( resid 90 and name HD1#
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 4.8 1.0 1.0 volume=0.269 peak=1499 ppm1=0.743 ppm2=1.489

assign ( resid 12 and name HD1#
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 107 and name HB
  ) 3.6 0.7 0.7 volume=1.478 peak=1500 ppm1=0.625 ppm2=2.124

assign ( resid 12 and name HD1#
  )
       ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 3.5 0.7 0.7 volume=1.835 peak=1501 ppm1=0.622 ppm2=2.678

assign ( resid 12 and name HD1#
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 4.3 0.9 0.9 volume=0.534 peak=1502 ppm1=0.624 ppm2=2.438

assign ( resid 12 and name HD1#
  )
       ( resid 10 and name HG3
  or resid 34 and name HB3
  or resid 40 and name HE2
  ) 4.4 0.9 0.9 volume=0.424 peak=1503 ppm1=0.616 ppm2=2.570

assign ( resid 12 and name HD1#
  )
       ( resid 12 and name HN
  ) 3.6 0.7 0.7 volume=1.397 peak=1504 ppm1=0.621 ppm2=9.518

assign ( resid 12 and name HD1#
  )
       ( resid 47 and name HN
  or resid 86 and name HN
  ) 4.3 0.9 0.9 volume=0.539 peak=1505 ppm1=0.622 ppm2=8.835

assign ( resid 12 and name HD1#
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 4.5 0.9 0.9 volume=0.394 peak=1506 ppm1=0.623 ppm2=8.549

assign ( resid 12 and name HD1#
  )
       ( resid 7 and name HN
  or resid 10 and name HN
  or resid 26 and name HN
  or resid 105 and name HN
  ) 4.4 0.9 0.9 volume=0.433 peak=1507 ppm1=0.622 ppm2=8.324

assign ( resid 12 and name HD1#
  )
       ( resid 68 and name HD21
  or resid 80 and name HN
  or resid 85 and name HN
  or resid 107 and name HN
  ) 4.5 0.9 0.9 volume=0.382 peak=1508 ppm1=0.621 ppm2=7.763

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.5 0.7 0.7 volume=1.890 peak=1509 ppm1=0.956 ppm2=8.222

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid 23 and name HA
  or resid 44 and name HA
  or resid 68 and name HA
  ) 4.0 0.8 0.8 volume=0.801 peak=1510 ppm1=0.923 ppm2=5.176

assign ( resid 45 and name HG2#
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.8 0.8 0.8 volume=1.075 peak=1511 ppm1=0.794 ppm2=1.966

assign ( resid 45 and name HG2#
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.5 0.7 0.7 volume=1.619 peak=1512 ppm1=0.797 ppm2=2.431

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  )
       ( resid 17 and name HB
  or resid 54 and name HB2
  or resid 75 and name HB3
  or resid 75 and name HB2
  ) 2.8 0.6 0.6 volume=6.530 peak=1513 ppm1=0.958 ppm2=2.263

assign ( resid 17 and name HG2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  )
       ( resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB2
  or resid 87 and name HB3
  or resid 102 and name HG3
  ) 2.8 0.6 0.6 volume=6.590 peak=1514 ppm1=0.921 ppm2=2.179

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 65 and name HG2#
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 2.8 0.6 0.6 volume=6.529 peak=1515 ppm1=0.967 ppm2=2.001

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 65 and name HG2#
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 76 and name HB2
  ) 4.2 0.8 0.8 volume=0.594 peak=1516 ppm1=0.966 ppm2=3.195

assign ( resid 45 and name HG2#
  )
       ( resid 20 and name HA1
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 3.9 0.8 0.8 volume=0.930 peak=1517 ppm1=0.797 ppm2=2.941

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 65 and name HG2#
  )
       ( resid 37 and name HA
  or resid 53 and name HA
  or resid 65 and name HA
  or resid 80 and name HA1
  or resid 93 and name HA2
  ) 3.4 0.7 0.7 volume=2.101 peak=1518 ppm1=0.970 ppm2=4.002

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 65 and name HG2#
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.2 0.6 0.6 volume=3.129 peak=1519 ppm1=0.953 ppm2=4.258

assign ( resid 45 and name HG2#
  )
       ( resid 21 and name HA
  or resid 45 and name HA
  ) 3.5 0.7 0.7 volume=1.646 peak=1520 ppm1=0.797 ppm2=5.272

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 65 and name HG2#
  )
       ( resid 13 and name HN
  or resid 18 and name HN
  or resid 32 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 3.4 0.7 0.7 volume=2.155 peak=1521 ppm1=0.969 ppm2=8.590

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 65 and name HG2#
  )
       ( resid 66 and name HN
  or resid 74 and name HN
  ) 3.4 0.7 0.7 volume=2.076 peak=1522 ppm1=0.971 ppm2=9.068

assign ( resid 43 and name HG2#
  )
       ( resid 22 and name HN
  or resid 72 and name HN
  ) 4.0 0.8 0.8 volume=0.824 peak=1523 ppm1=-0.115 ppm2=9.327

assign ( resid 43 and name HG2#
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  or resid 90 and name HN
  ) 4.5 0.9 0.9 volume=0.369 peak=1524 ppm1=-0.111 ppm2=8.880

assign ( resid 43 and name HG2#
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.6 0.7 0.7 volume=1.525 peak=1525 ppm1=-0.115 ppm2=8.126

assign ( resid 43 and name HG2#
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 37 and name HN
  or resid 101 and name HN
  ) 4.5 0.9 0.9 volume=0.380 peak=1526 ppm1=-0.121 ppm2=7.997

assign ( resid 43 and name HG2#
  )
       ( resid 41 and name HN
  or resid 44 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  or resid 88 and name HE
  or resid 95 and name HD22
  ) 4.6 0.9 0.9 volume=0.363 peak=1527 ppm1=-0.115 ppm2=7.622

assign ( resid 45 and name HG2#
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.9 0.8 0.8 volume=0.985 peak=1528 ppm1=0.798 ppm2=8.136

assign ( resid 45 and name HG2#
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 64 and name HD21
  or resid 101 and name HN
  ) 4.3 0.9 0.9 volume=0.519 peak=1529 ppm1=0.795 ppm2=7.991

assign ( resid 45 and name HG2#
  )
       ( resid 48 and name HD21
  or resid 85 and name HN
  or resid 88 and name HN
  or resid 107 and name HN
  ) 4.3 0.9 0.9 volume=0.513 peak=1530 ppm1=0.795 ppm2=7.789

assign ( resid 70 and name HB#
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 4.1 0.8 0.8 volume=0.631 peak=1531 ppm1=1.012 ppm2=8.134

assign ( resid 43 and name HG2#
  )
       ( resid 14 and name HE22
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 95 and name HD21
  or resid 100 and name HD2
  ) 4.2 0.8 0.8 volume=0.670 peak=1532 ppm1=-0.122 ppm2=6.952

assign ( resid 43 and name HG2#
  )
       ( resid 23 and name HA
  or resid 30 and name HA
  or resid 68 and name HA
  ) 4.7 0.9 0.9 volume=0.291 peak=1533 ppm1=-0.100 ppm2=5.207

assign ( resid 43 and name HG2#
  )
       ( resid 19 and name HA
  or resid 71 and name HA
  ) 3.8 0.8 0.8 volume=0.995 peak=1534 ppm1=-0.116 ppm2=5.013

assign ( resid 43 and name HG2#
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 24 and name HA
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 52 and name HA2
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 87 and name HD2
  or resid 88 and name HA
  ) 4.5 0.9 0.9 volume=0.387 peak=1535 ppm1=-0.120 ppm2=4.090

assign ( resid 43 and name HG2#
  )
       ( resid 12 and name HA
  or resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 4.0 0.8 0.8 volume=0.825 peak=1536 ppm1=-0.115 ppm2=3.730

assign ( resid 43 and name HG2#
  )
       ( resid 15 and name HD3
  or resid 39 and name HD2
  or resid 39 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 3.9 0.8 0.8 volume=0.968 peak=1537 ppm1=-0.124 ppm2=3.606

assign ( resid 43 and name HG2#
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 4.5 0.9 0.9 volume=0.378 peak=1538 ppm1=-0.121 ppm2=1.990

assign ( resid 43 and name HG2#
  )
       ( resid 8 and name HB2
  or resid 12 and name HB3
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 103 and name HB3
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  or resid 106 and name HB3
  ) 4.0 0.8 0.8 volume=0.808 peak=1539 ppm1=-0.113 ppm2=1.724

assign ( resid 43 and name HG2#
  )
       ( resid 13 and name HG3
  or resid 21 and name HG
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 22 and name HB3
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HB3
  ) 3.4 0.7 0.7 volume=2.066 peak=1540 ppm1=-0.114 ppm2=1.553

assign ( resid 43 and name HG2#
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.8 0.8 0.8 volume=2.170 peak=1541 ppm1=-0.114 ppm2=1.023

assign ( resid 43 and name HG2#
  )
       ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 5.0 1.0 1.0 volume=0.393 peak=1542 ppm1=-0.112 ppm2=0.794

assign ( resid 43 and name HG2#
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 59 and name HD1#
  ) 4.5 0.9 0.9 volume=1.168 peak=1543 ppm1=-0.113 ppm2=0.590

assign ( resid 43 and name HG2#
  )
       ( resid 43 and name HG1#
  ) 4.2 0.8 0.8 volume=1.752 peak=1544 ppm1=-0.113 ppm2=0.459

assign ( resid 70 and name HB#
  )
       ( resid 43 and name HG2#
  ) 4.3 0.9 0.9 volume=1.639 peak=1545 ppm1=1.016 ppm2=-0.108

assign ( resid 70 and name HB#
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 59 and name HD1#
  ) 4.3 0.9 0.9 volume=1.537 peak=1546 ppm1=1.017 ppm2=0.594

assign ( resid 70 and name HB#
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.5 0.7 0.7 volume=1.710 peak=1547 ppm1=1.016 ppm2=1.572

assign ( resid 70 and name HB#
  )
       ( resid 22 and name HD1#
  or resid 40 and name HB3
  or resid 55 and name HB#
  or resid 87 and name HG3
  ) 3.8 0.8 0.8 volume=1.508 peak=1548 ppm1=1.011 ppm2=1.368

assign ( resid 70 and name HB#
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 4.5 0.9 0.9 volume=0.377 peak=1549 ppm1=1.016 ppm2=4.265

assign ( resid 70 and name HB#
  )
       ( resid 2 and name HA
  or resid 34 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.5 0.7 0.7 volume=1.646 peak=1550 ppm1=1.016 ppm2=4.526

assign ( resid 43 and name HG2#
  )
       ( resid 1 and name HB3
  or resid 2 and name HB2
  or resid 31 and name HD3
  or resid 49 and name HA
  or resid 93 and name HA2
  or resid 93 and name HA1
  ) 4.9 1.0 1.0 volume=0.244 peak=1551 ppm1=-0.119 ppm2=3.946

assign ( resid 43 and name HG2#
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 34 and name HA
  or resid 69 and name HA
  or resid 70 and name HA
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 4.8 1.0 1.0 volume=0.277 peak=1552 ppm1=-0.108 ppm2=4.535

assign ( resid 43 and name HG2#
  )
       ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 23 and name HB2
  or resid 40 and name HE2
  or resid 58 and name HB2
  or resid 71 and name HB3
  or resid 72 and name HB2
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 4.4 0.9 0.9 volume=0.432 peak=1553 ppm1=-0.110 ppm2=2.627

assign ( resid 43 and name HG2#
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 4.9 1.0 1.0 volume=0.244 peak=1554 ppm1=-0.121 ppm2=2.148

assign ( resid 70 and name HB#
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  or resid 90 and name HN
  ) 4.0 0.8 0.8 volume=0.815 peak=1555 ppm1=1.014 ppm2=8.873

assign ( resid 70 and name HB#
  )
       ( resid 16 and name HN
  or resid 17 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.6 0.7 0.7 volume=1.399 peak=1556 ppm1=1.017 ppm2=8.231

assign ( resid 70 and name HB#
  )
       ( resid 22 and name HN
  or resid 72 and name HN
  ) 4.6 0.9 0.9 volume=0.355 peak=1557 ppm1=1.015 ppm2=9.307

assign ( resid 55 and name HB#
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 62 and name HD21
  or resid 101 and name HZ
  ) 3.1 0.6 0.6 volume=4.112 peak=1558 ppm1=1.339 ppm2=7.323

assign ( resid 70 and name HB#
  )
       ( resid 21 and name HA
  or resid 30 and name HA
  or resid 45 and name HA
  ) 4.7 0.9 0.9 volume=0.316 peak=1559 ppm1=1.009 ppm2=5.240

assign ( resid 55 and name HB#
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 88 and name HN
  or resid 100 and name HE1
  ) 3.9 0.8 0.8 volume=0.954 peak=1560 ppm1=1.337 ppm2=7.845

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 91 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 98 and name HN
  or resid 102 and name HN
  or resid 103 and name HN
  or resid 104 and name HN
  ) 3.1 0.6 0.6 volume=3.770 peak=1561 ppm1=0.942 ppm2=8.217

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 89 and name HG2#
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 3.3 0.7 0.7 volume=2.482 peak=1562 ppm1=0.907 ppm2=8.194

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 67 and name HG1#
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 3.4 0.7 0.7 volume=2.241 peak=1563 ppm1=0.945 ppm2=8.603

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.3 0.7 0.7 volume=2.337 peak=1564 ppm1=0.908 ppm2=8.479

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid 24 and name HN
  or resid 40 and name HN
  ) 3.5 0.7 0.7 volume=1.865 peak=1565 ppm1=0.906 ppm2=9.007

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid 23 and name HA
  or resid 44 and name HA
  or resid 68 and name HA
  ) 3.4 0.7 0.7 volume=2.182 peak=1566 ppm1=0.907 ppm2=5.173

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 3.0 0.6 0.6 volume=4.400 peak=1567 ppm1=0.906 ppm2=4.410

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 67 and name HG1#
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  or resid 106 and name HA
  ) 3.7 0.7 0.7 volume=1.230 peak=1568 ppm1=0.945 ppm2=4.386

assign ( resid 55 and name HB#
  )
       ( resid 40 and name HA
  or resid 51 and name HA
  or resid 57 and name HA
  or resid 61 and name HA
  ) 4.2 0.8 0.8 volume=0.575 peak=1569 ppm1=1.344 ppm2=4.783

assign ( resid 55 and name HB#
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 1 and name HB3
  or resid 2 and name HB3
  or resid 2 and name HB2
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 94 and name HB3
  ) 4.2 0.8 0.8 volume=0.567 peak=1570 ppm1=1.334 ppm2=3.898

assign ( resid 55 and name HB#
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 2.9 0.6 0.6 volume=5.076 peak=1571 ppm1=1.334 ppm2=4.064

assign ( resid 55 and name HB#
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  or resid 103 and name HA
  ) 3.4 0.7 0.7 volume=2.015 peak=1572 ppm1=1.334 ppm2=4.246

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid 24 and name HA
  or resid 31 and name HD2
  or resid 52 and name HA2
  or resid 80 and name HA2
  or resid 87 and name HD2
  ) 3.4 0.7 0.7 volume=1.913 peak=1573 ppm1=0.908 ppm2=4.121

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.4 0.7 0.7 volume=2.232 peak=1574 ppm1=0.934 ppm2=4.270

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 11 and name HA
  or resid 16 and name HA1
  or resid 74 and name HA
  or resid 78 and name HA
  or resid 94 and name HB2
  ) 4.0 0.8 0.8 volume=0.775 peak=1575 ppm1=0.941 ppm2=3.824

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 3.6 0.7 0.7 volume=1.449 peak=1576 ppm1=0.903 ppm2=3.468

assign ( resid 55 and name HB#
  )
       ( resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 27 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 68 and name HB3
  or resid 72 and name HB3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 100 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 4.4 0.9 0.9 volume=0.441 peak=1577 ppm1=1.338 ppm2=2.981

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid 6 and name HB2
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 46 and name HB2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 76 and name HB2
  ) 4.3 0.9 0.9 volume=0.531 peak=1578 ppm1=0.905 ppm2=3.209

assign ( resid 55 and name HB#
  )
       ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 4.3 0.9 0.9 volume=0.510 peak=1579 ppm1=1.340 ppm2=2.375

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid 13 and name HB2
  or resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG2
  ) 3.3 0.7 0.7 volume=2.468 peak=1580 ppm1=0.942 ppm2=2.364

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 47 and name HG3
  or resid 47 and name HG2
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.0 0.6 0.6 volume=4.060 peak=1581 ppm1=0.906 ppm2=2.373

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB2
  or resid 87 and name HB3
  or resid 102 and name HG3
  ) 2.9 0.6 0.6 volume=5.672 peak=1582 ppm1=0.905 ppm2=2.176

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid 17 and name HB
  or resid 54 and name HB2
  or resid 75 and name HB3
  or resid 75 and name HB2
  ) 2.7 0.5 0.5 volume=8.327 peak=1583 ppm1=0.939 ppm2=2.273

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 89 and name HG2#
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 38 and name HB2
  or resid 39 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 83 and name HB2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.2 0.6 0.6 volume=3.293 peak=1584 ppm1=0.919 ppm2=1.955

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 89 and name HG2#
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 3.5 0.7 0.7 volume=1.814 peak=1585 ppm1=0.916 ppm2=1.763

assign ( resid 32 and name HG2#
  )
       ( resid 8 and name HG
  or resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 78 and name HB2
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.7 0.7 0.7 volume=1.238 peak=1586 ppm1=0.954 ppm2=1.669

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 89 and name HG2#
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.6 0.7 0.7 volume=1.598 peak=1587 ppm1=0.914 ppm2=1.599

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 89 and name HG2#
  )
       ( resid 8 and name HB3
  or resid 29 and name HD3
  or resid 44 and name HG3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.4 0.7 0.7 volume=2.173 peak=1588 ppm1=0.916 ppm2=1.425

assign ( resid 32 and name HG2#
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HB3
  ) 3.4 0.7 0.7 volume=2.035 peak=1589 ppm1=0.952 ppm2=1.560

assign ( resid 32 and name HG2#
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  ) 3.7 0.7 0.7 volume=1.264 peak=1590 ppm1=0.954 ppm2=1.791

assign ( resid 32 and name HG2#
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 60 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.7 0.7 0.7 volume=1.282 peak=1591 ppm1=0.952 ppm2=2.146

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  )
       ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 23 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 71 and name HB3
  or resid 72 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 3.8 0.8 0.8 volume=1.013 peak=1592 ppm1=0.908 ppm2=2.644

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 89 and name HG2#
  )
       ( resid 20 and name HA1
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  ) 3.9 0.8 0.8 volume=0.967 peak=1593 ppm1=0.904 ppm2=2.929

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 89 and name HG2#
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  or resid 90 and name HN
  ) 4.3 0.9 0.9 volume=0.476 peak=1594 ppm1=0.914 ppm2=8.874

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 89 and name HG2#
  )
       ( resid 11 and name HN
  or resid 36 and name HN
  or resid 89 and name HN
  ) 4.0 0.8 0.8 volume=0.781 peak=1595 ppm1=0.917 ppm2=8.746

assign ( resid 32 and name HG2#
  )
       ( resid 3 and name HD3
  or resid 32 and name HB
  or resid 44 and name HD3
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 3.4 0.7 0.7 volume=2.141 peak=1596 ppm1=0.948 ppm2=3.125

assign ( resid 32 and name HG2#
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 4.0 0.8 0.8 volume=0.812 peak=1597 ppm1=0.952 ppm2=3.007

assign ( resid 32 and name HG2#
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 19 and name HB
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.4 0.7 0.7 volume=1.983 peak=1598 ppm1=0.950 ppm2=4.218

assign ( resid 32 and name HG2#
  )
       ( resid 14 and name HE21
  or resid 33 and name HN
  or resid 41 and name HN
  or resid 57 and name HN
  or resid 79 and name HN
  ) 4.0 0.8 0.8 volume=0.814 peak=1599 ppm1=0.953 ppm2=7.665

assign ( resid 59 and name HG2#
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 54 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 93 and name HN
  ) 3.8 0.8 0.8 volume=1.064 peak=1600 ppm1=1.075 ppm2=8.490

assign ( resid 32 and name HG2#
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 4.3 0.9 0.9 volume=0.503 peak=1601 ppm1=0.958 ppm2=8.626

assign ( resid 59 and name HG2#
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  or resid 90 and name HN
  ) 3.6 0.7 0.7 volume=1.384 peak=1602 ppm1=1.079 ppm2=8.879

assign ( resid 59 and name HG2#
  )
       ( resid 20 and name HN
  or resid 30 and name HN
  or resid 64 and name HD21
  or resid 101 and name HN
  ) 4.6 0.9 0.9 volume=0.334 peak=1603 ppm1=1.073 ppm2=7.990

assign ( resid 59 and name HG2#
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 85 and name HA2
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 105 and name HA
  or resid 106 and name HA
  ) 3.6 0.7 0.7 volume=1.430 peak=1604 ppm1=1.078 ppm2=4.332

assign ( resid 59 and name HG2#
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 4.3 0.9 0.9 volume=0.510 peak=1605 ppm1=1.081 ppm2=4.057

assign ( resid 59 and name HG2#
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 32 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  or resid 103 and name HA
  ) 3.7 0.7 0.7 volume=1.242 peak=1606 ppm1=1.069 ppm2=4.250

assign ( resid 9 and name HG2#
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 56 and name HA
  or resid 59 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.0 0.6 0.6 volume=4.164 peak=1607 ppm1=0.876 ppm2=4.309

assign ( resid 59 and name HG2#
  )
       ( resid 20 and name HA1
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 4.1 0.8 0.8 volume=0.680 peak=1608 ppm1=1.074 ppm2=2.931

assign ( resid 59 and name HG2#
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 38 and name HB2
  or resid 39 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 83 and name HB2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.4 0.7 0.7 volume=1.942 peak=1609 ppm1=1.074 ppm2=1.955

assign ( resid 59 and name HG2#
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 59 and name HD1#
  ) 3.9 0.8 0.8 volume=2.707 peak=1610 ppm1=1.076 ppm2=0.591

assign ( resid 9 and name HG2#
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 21 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.6 0.7 0.7 volume=1.372 peak=1611 ppm1=0.874 ppm2=8.538

assign ( resid 9 and name HG2#
  )
       ( resid 7 and name HN
  or resid 10 and name HN
  or resid 26 and name HN
  or resid 105 and name HN
  ) 3.4 0.7 0.7 volume=2.147 peak=1612 ppm1=0.869 ppm2=8.316

assign ( resid 60 and name HG2#
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.3 0.7 0.7 volume=2.448 peak=1613 ppm1=0.890 ppm2=2.135

assign ( resid 9 and name HG2#
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 2.9 0.6 0.6 volume=5.174 peak=1614 ppm1=0.874 ppm2=1.778

assign ( resid 9 and name HG2#
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.1 0.6 0.6 volume=3.778 peak=1615 ppm1=0.874 ppm2=1.478

assign ( resid 9 and name HG2#
  )
       ( resid 9 and name HG13
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HG2
  or resid 42 and name HG2
  ) 3.2 0.6 0.6 volume=3.419 peak=1616 ppm1=0.876 ppm2=1.128

assign ( resid 60 and name HG2#
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.6 0.7 0.7 volume=1.531 peak=1617 ppm1=0.888 ppm2=1.578

assign ( resid 9 and name HG2#
  or resid 60 and name HG2#
  )
       ( resid 6 and name HB2
  or resid 26 and name HB2
  or resid 33 and name HB2
  or resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  or resid 82 and name HA
  ) 4.1 0.8 0.8 volume=0.674 peak=1618 ppm1=0.892 ppm2=3.275

assign ( resid 9 and name HG2#
  or resid 60 and name HG2#
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 44 and name HD2
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  ) 4.7 0.9 0.9 volume=0.300 peak=1619 ppm1=0.887 ppm2=3.181

assign ( resid 60 and name HG2#
  )
       ( resid 26 and name HB3
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 57 and name HB2
  or resid 64 and name HB3
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 4.3 0.9 0.9 volume=0.475 peak=1620 ppm1=0.896 ppm2=2.832

assign ( resid 9 and name HG2#
  )
       ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 23 and name HB2
  or resid 40 and name HE2
  or resid 71 and name HB3
  or resid 72 and name HB2
  or resid 98 and name HB2
  ) 4.5 0.9 0.9 volume=0.403 peak=1621 ppm1=0.870 ppm2=2.618

assign ( resid 45 and name HG1#
  )
       ( resid 39 and name HD2
  or resid 39 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 3.6 0.7 0.7 volume=1.430 peak=1622 ppm1=0.636 ppm2=3.639

assign ( resid 45 and name HG1#
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 1 and name HB3
  or resid 2 and name HB3
  or resid 2 and name HB2
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 94 and name HB3
  ) 3.9 0.8 0.8 volume=0.873 peak=1623 ppm1=0.634 ppm2=3.898

assign ( resid 60 and name HG2#
  )
       ( resid 3 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.2 0.6 0.6 volume=3.273 peak=1624 ppm1=0.891 ppm2=4.265

assign ( resid 45 and name HG1#
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  or resid 103 and name HA
  ) 3.7 0.7 0.7 volume=1.349 peak=1625 ppm1=0.638 ppm2=4.244

assign ( resid 45 and name HG1#
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 24 and name HA
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 52 and name HA2
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 87 and name HD2
  or resid 88 and name HA
  ) 4.4 0.9 0.9 volume=0.474 peak=1626 ppm1=0.638 ppm2=4.090

assign ( resid 45 and name HG1#
  )
       ( resid 21 and name HA
  or resid 45 and name HA
  ) 3.7 0.7 0.7 volume=1.263 peak=1627 ppm1=0.636 ppm2=5.274

assign ( resid 45 and name HG1#
  )
       ( resid 19 and name HA
  or resid 46 and name HA
  or resid 71 and name HA
  ) 4.4 0.9 0.9 volume=0.428 peak=1628 ppm1=0.645 ppm2=4.990

assign ( resid 45 and name HG1#
  )
       ( resid 23 and name HA
  or resid 44 and name HA
  ) 4.5 0.9 0.9 volume=0.372 peak=1629 ppm1=0.635 ppm2=5.150

assign ( resid 60 and name HG2#
  )
       ( resid 6 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 75 and name HN
  ) 3.7 0.7 0.7 volume=1.170 peak=1630 ppm1=0.891 ppm2=8.166

assign ( resid 45 and name HG1#
  )
       ( resid 19 and name HN
  or resid 43 and name HN
  or resid 45 and name HN
  or resid 75 and name HN
  or resid 99 and name HN
  ) 3.3 0.7 0.7 volume=2.521 peak=1631 ppm1=0.639 ppm2=8.134

assign ( resid 45 and name HG1#
  )
       ( resid 4 and name HE1
  or resid 48 and name HD21
  or resid 50 and name HN
  or resid 56 and name HN
  or resid 62 and name HN
  or resid 100 and name HE1
  ) 4.0 0.8 0.8 volume=0.785 peak=1632 ppm1=0.641 ppm2=7.855

assign ( resid 45 and name HG1#
  )
       ( resid 46 and name HN
  ) 4.0 0.8 0.8 volume=0.792 peak=1633 ppm1=0.638 ppm2=9.738

assign ( resid 60 and name HG2#
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 3.6 0.7 0.7 volume=1.408 peak=1634 ppm1=0.889 ppm2=8.883

assign ( resid 10 and name HE#
  )
       ( resid 7 and name HN
  or resid 10 and name HN
  or resid 26 and name HN
  or resid 105 and name HN
  ) 3.6 0.7 0.7 volume=1.589 peak=1635 ppm1=2.128 ppm2=8.320

assign ( resid 10 and name HE#
  )
       ( resid 41 and name HA
  or resid 64 and name HA
  or resid 73 and name HA
  or resid 87 and name HA
  ) 3.2 0.6 0.6 volume=3.237 peak=1636 ppm1=2.128 ppm2=5.095

assign ( resid 10 and name HE#
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 56 and name HA
  or resid 59 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.6 0.7 0.7 volume=1.363 peak=1637 ppm1=2.127 ppm2=4.303

assign ( resid 10 and name HE#
  )
       ( resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 102 and name HA
  ) 3.5 0.7 0.7 volume=1.745 peak=1638 ppm1=2.124 ppm2=4.202

assign ( resid 45 and name HG1#
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 3.3 0.7 0.7 volume=2.459 peak=1639 ppm1=0.637 ppm2=2.424

assign ( resid 45 and name HG1#
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.6 0.7 0.7 volume=1.516 peak=1640 ppm1=0.637 ppm2=1.999

!Commented out D. Neuhaus  29-11-07
!assign ( resid 45 and name HG1#
!  )
!       ( resid 12 and name HG
!  or resid 22 and name HD1#
!  or resid 40 and name HB3
!  or resid 55 and name HB#
!  or resid 59 and name HG12
!  ) 4.7 0.9 0.9 volume=0.417 peak=1641 ppm1=0.634 ppm2=1.346

assign ( resid 45 and name HG1#
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 4.0 0.8 0.8 volume=0.738 peak=1642 ppm1=0.632 ppm2=3.009

assign ( resid 45 and name HG1#
  )
       ( resid 11 and name HB3
  or resid 29 and name HE3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  ) 4.1 0.8 0.8 volume=0.638 peak=1643 ppm1=0.639 ppm2=2.762

assign ( resid 45 and name HG1#
  )
       ( resid 49 and name HN
  ) 4.6 0.9 0.9 volume=0.361 peak=1644 ppm1=0.633 ppm2=9.203

assign ( resid 45 and name HG1#
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 4.5 0.9 0.9 volume=0.365 peak=1645 ppm1=0.638 ppm2=8.610

assign ( resid 59 and name HD1#
  )
       ( resid 43 and name HG2#
  ) 4.9 1.0 1.0 volume=0.701 peak=1646 ppm1=0.578 ppm2=-0.108

assign ( resid 59 and name HD1#
  )
       ( resid 21 and name HB3
  or resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 40 and name HD3
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.3 0.7 0.7 volume=4.172 peak=1647 ppm1=0.583 ppm2=1.046

assign ( resid 59 and name HD1#
  )
       ( resid 8 and name HB2
  or resid 12 and name HB3
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 31 and name HG2
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 103 and name HB3
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  or resid 106 and name HB3
  ) 4.2 0.8 0.8 volume=0.625 peak=1648 ppm1=0.577 ppm2=1.721

assign ( resid 59 and name HD1#
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.7 0.7 0.7 volume=1.265 peak=1649 ppm1=0.580 ppm2=1.580

assign ( resid 59 and name HD1#
  )
       ( resid 12 and name HG
  or resid 22 and name HD1#
  or resid 40 and name HB3
  or resid 55 and name HB#
  or resid 59 and name HG12
  ) 3.6 0.7 0.7 volume=2.116 peak=1650 ppm1=0.581 ppm2=1.344

assign ( resid 59 and name HD1#
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 40 and name HG3
  or resid 59 and name HG13
  or resid 83 and name HG2
  ) 3.7 0.7 0.7 volume=1.455 peak=1651 ppm1=0.577 ppm2=1.240

assign ( resid 59 and name HD1#
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.8 0.8 0.8 volume=1.097 peak=1652 ppm1=0.582 ppm2=2.135

assign ( resid 59 and name HD1#
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.5 0.7 0.7 volume=1.796 peak=1653 ppm1=0.583 ppm2=1.960

assign ( resid 59 and name HD1#
  )
       ( resid 20 and name HA1
  or resid 27 and name HB2
  or resid 56 and name HE3
  or resid 56 and name HE2
  or resid 68 and name HB3
  or resid 83 and name HE3
  or resid 83 and name HE2
  ) 4.0 0.8 0.8 volume=0.742 peak=1654 ppm1=0.585 ppm2=2.932

assign ( resid 59 and name HD1#
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.8 0.8 0.8 volume=1.080 peak=1655 ppm1=0.580 ppm2=4.296

assign ( resid 59 and name HD1#
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 4.1 0.8 0.8 volume=0.637 peak=1656 ppm1=0.583 ppm2=4.068

assign ( resid 59 and name HD1#
  )
       ( resid 45 and name HA
  ) 4.8 1.0 1.0 volume=0.253 peak=1657 ppm1=0.591 ppm2=5.296

assign ( resid 59 and name HD1#
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 86 and name HN
  or resid 90 and name HN
  ) 4.2 0.8 0.8 volume=0.605 peak=1658 ppm1=0.580 ppm2=8.874

assign ( resid 59 and name HD1#
  )
       ( resid 11 and name HN
  or resid 89 and name HN
  ) 4.8 1.0 1.0 volume=0.269 peak=1659 ppm1=0.581 ppm2=8.774

assign ( resid 59 and name HD1#
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 4.3 0.9 0.9 volume=0.508 peak=1660 ppm1=0.583 ppm2=8.483

assign ( resid 59 and name HD1#
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 70 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  or resid 96 and name HN
  or resid 97 and name HN
  or resid 102 and name HN
  or resid 104 and name HN
  ) 4.8 1.0 1.0 volume=0.251 peak=1661 ppm1=0.579 ppm2=8.205

assign ( resid 59 and name HD1#
  )
       ( resid 8 and name HN
  or resid 20 and name HN
  or resid 64 and name HD21
  or resid 101 and name HN
  ) 4.8 1.0 1.0 volume=0.272 peak=1662 ppm1=0.584 ppm2=7.977

assign ( resid 59 and name HD1#
  )
       ( resid 48 and name HD21
  or resid 85 and name HN
  or resid 88 and name HN
  ) 4.7 0.9 0.9 volume=0.301 peak=1663 ppm1=0.598 ppm2=7.795

assign ( resid 59 and name HD1#
  )
       ( resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 4.8 1.0 1.0 volume=0.257 peak=1664 ppm1=0.584 ppm2=3.709

assign ( resid 59 and name HD1#
  )
       ( resid 1 and name HB3
  or resid 2 and name HB2
  or resid 31 and name HD3
  or resid 49 and name HA
  or resid 93 and name HA2
  or resid 93 and name HA1
  or resid 94 and name HB3
  ) 4.7 0.9 0.9 volume=0.281 peak=1665 ppm1=0.576 ppm2=3.937

assign ( resid 60 and name HD1#
  )
       ( resid 22 and name HD2#
  or resid 29 and name HB3
  or resid 65 and name HG1#
  or resid 70 and name HB#
  ) 3.5 0.7 0.7 volume=3.655 peak=1666 ppm1=0.782 ppm2=1.031

assign ( resid 60 and name HD1#
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.6 0.7 0.7 volume=4.617 peak=1667 ppm1=0.778 ppm2=0.902

assign ( resid 60 and name HD1#
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.3 0.7 0.7 volume=2.492 peak=1668 ppm1=0.781 ppm2=1.581

assign ( resid 60 and name HD1#
  )
       ( resid 22 and name HD1#
  or resid 40 and name HB3
  or resid 55 and name HB#
  or resid 87 and name HG3
  ) 4.0 0.8 0.8 volume=1.154 peak=1669 ppm1=0.779 ppm2=1.367

assign ( resid 60 and name HD1#
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.6 0.7 0.7 volume=1.659 peak=1670 ppm1=0.777 ppm2=2.137

assign ( resid 60 and name HD1#
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 5 and name HB2
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 82 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  or resid 106 and name HB2
  ) 4.3 0.9 0.9 volume=0.491 peak=1671 ppm1=0.775 ppm2=1.889

assign ( resid 60 and name HD1#
  )
       ( resid 26 and name HB2
  or resid 33 and name HB2
  or resid 36 and name HB3
  or resid 41 and name HD2
  or resid 41 and name HD3
  or resid 82 and name HA
  ) 4.0 0.8 0.8 volume=0.797 peak=1672 ppm1=0.778 ppm2=3.279

assign ( resid 60 and name HD1#
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 57 and name HB2
  or resid 64 and name HB3
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 4.1 0.8 0.8 volume=0.685 peak=1673 ppm1=0.780 ppm2=2.839

assign ( resid 60 and name HD1#
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.4 0.7 0.7 volume=2.196 peak=1674 ppm1=0.778 ppm2=4.287

assign ( resid 60 and name HD1#
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 24 and name HA
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 87 and name HD2
  or resid 88 and name HA
  ) 4.0 0.8 0.8 volume=0.748 peak=1675 ppm1=0.785 ppm2=4.087

assign ( resid 60 and name HD1#
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 4.1 0.8 0.8 volume=0.640 peak=1676 ppm1=0.778 ppm2=8.887

assign ( resid 60 and name HD1#
  )
       ( resid 6 and name HN
  or resid 17 and name HN
  or resid 45 and name HN
  or resid 61 and name HN
  or resid 68 and name HN
  or resid 78 and name HN
  or resid 92 and name HN
  ) 4.4 0.9 0.9 volume=0.437 peak=1677 ppm1=0.787 ppm2=8.185

assign ( resid 60 and name HD1#
  )
       ( resid 29 and name HN
  or resid 54 and name HE22
  or resid 74 and name HZ2
  or resid 84 and name HN
  or resid 91 and name HD21
  ) 4.4 0.9 0.9 volume=0.417 peak=1678 ppm1=0.780 ppm2=7.549

assign ( resid 9 and name HD1#
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 3.7 0.7 0.7 volume=1.228 peak=1679 ppm1=0.827 ppm2=8.542

assign ( resid 9 and name HD1#
  )
       ( resid 7 and name HN
  or resid 10 and name HN
  or resid 26 and name HN
  or resid 105 and name HN
  ) 3.7 0.7 0.7 volume=1.348 peak=1680 ppm1=0.824 ppm2=8.319

assign ( resid 9 and name HD1#
  )
       ( resid 29 and name HN
  or resid 44 and name HN
  or resid 74 and name HZ2
  or resid 84 and name HN
  or resid 91 and name HD21
  or resid 95 and name HD22
  ) 4.8 1.0 1.0 volume=0.254 peak=1681 ppm1=0.826 ppm2=7.567

assign ( resid 9 and name HD1#
  )
       ( resid 6 and name HD#
  or resid 51 and name HE#
  or resid 71 and name HE#
  or resid 74 and name HZ3
  or resid 74 and name HD1
  or resid 74 and name HH2
  or resid 101 and name HD#
  ) 4.8 1.0 1.0 volume=0.352 peak=1682 ppm1=0.823 ppm2=7.244

assign ( resid 9 and name HD1#
  )
       ( resid 14 and name HE22
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  ) 4.6 0.9 0.9 volume=0.401 peak=1683 ppm1=0.824 ppm2=6.959

assign ( resid 9 and name HD1#
  )
       ( resid 9 and name HA
  or resid 25 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 39 and name HA
  or resid 54 and name HA
  or resid 56 and name HA
  or resid 59 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 92 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  or resid 106 and name HA
  ) 3.4 0.7 0.7 volume=1.944 peak=1684 ppm1=0.823 ppm2=4.318

assign ( resid 9 and name HD1#
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 7 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 4.3 0.9 0.9 volume=0.492 peak=1685 ppm1=0.829 ppm2=4.584

assign ( resid 9 and name HD1#
  )
       ( resid 11 and name HB3
  or resid 29 and name HE3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  ) 4.2 0.8 0.8 volume=0.628 peak=1686 ppm1=0.824 ppm2=2.756

assign ( resid 9 and name HD1#
  )
       ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 61 and name HB3
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 4.1 0.8 0.8 volume=0.719 peak=1687 ppm1=0.823 ppm2=2.686

assign ( resid 9 and name HD1#
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 3.1 0.6 0.6 volume=3.770 peak=1688 ppm1=0.825 ppm2=1.777

assign ( resid 9 and name HD1#
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 4.6 0.9 0.9 volume=0.343 peak=1689 ppm1=0.830 ppm2=2.134

assign ( resid 9 and name HD1#
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.8 0.8 0.8 volume=1.145 peak=1690 ppm1=0.824 ppm2=1.587

assign ( resid 9 and name HD1#
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 2.7 0.5 0.5 volume=7.601 peak=1691 ppm1=0.823 ppm2=1.475

assign ( resid 9 and name HD1#
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 39 and name HB3
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 42 and name HG2
  ) 2.8 0.6 0.6 volume=6.748 peak=1692 ppm1=0.821 ppm2=1.118

assign ( resid 89 and name HD1#
  )
       ( resid 29 and name HD3
  or resid 40 and name HB3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.3 0.7 0.7 volume=2.511 peak=1693 ppm1=0.904 ppm2=1.412

assign ( resid 89 and name HD1#
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 3.3 0.7 0.7 volume=2.429 peak=1694 ppm1=0.906 ppm2=1.775

assign ( resid 89 and name HD1#
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.6 0.7 0.7 volume=1.460 peak=1695 ppm1=0.901 ppm2=2.134

assign ( resid 89 and name HD1#
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.7 0.7 0.7 volume=1.280 peak=1696 ppm1=0.902 ppm2=1.960

assign ( resid 89 and name HD1#
  )
       ( resid 10 and name HG3
  or resid 34 and name HB3
  or resid 40 and name HE2
  ) 4.3 0.9 0.9 volume=0.507 peak=1697 ppm1=0.897 ppm2=2.557

assign ( resid 89 and name HD1#
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 4.2 0.8 0.8 volume=0.558 peak=1698 ppm1=0.898 ppm2=2.439

assign ( resid 89 and name HD1#
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 90 and name HA
  or resid 92 and name HA
  or resid 106 and name HA
  ) 3.8 0.8 0.8 volume=1.153 peak=1699 ppm1=0.901 ppm2=4.369

assign ( resid 89 and name HD1#
  )
       ( resid 59 and name HN
  or resid 60 and name HN
  or resid 71 and name HN
  or resid 90 and name HN
  ) 4.3 0.9 0.9 volume=0.482 peak=1700 ppm1=0.909 ppm2=8.882

assign ( resid 89 and name HD1#
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 4.9 1.0 1.0 volume=0.242 peak=1701 ppm1=0.883 ppm2=8.546

assign ( resid 89 and name HD1#
  )
       ( resid 7 and name HN
  or resid 10 and name HN
  or resid 16 and name HN
  or resid 26 and name HN
  or resid 98 and name HN
  or resid 100 and name HN
  or resid 105 and name HN
  ) 4.6 0.9 0.9 volume=0.320 peak=1702 ppm1=0.901 ppm2=8.293

assign ( resid 89 and name HD1#
  )
       ( resid 11 and name HN
  or resid 89 and name HN
  ) 4.0 0.8 0.8 volume=0.748 peak=1703 ppm1=0.901 ppm2=8.754

assign ( resid 32 and name HD1#
  )
       ( resid 18 and name HN
  or resid 32 and name HN
  or resid 65 and name HN
  ) 4.4 0.9 0.9 volume=0.446 peak=1704 ppm1=0.929 ppm2=8.617

assign ( resid 32 and name HD1#
  )
       ( resid 25 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 63 and name HN
  or resid 67 and name HN
  or resid 81 and name HN
  ) 4.6 0.9 0.9 volume=0.335 peak=1705 ppm1=0.905 ppm2=8.449

assign ( resid 32 and name HD1#
  )
       ( resid 4 and name HD2
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 3.9 0.8 0.8 volume=1.098 peak=1706 ppm1=0.914 ppm2=6.896

assign ( resid 32 and name HD1#
  )
       ( resid 41 and name HA
  or resid 64 and name HA
  or resid 73 and name HA
  or resid 87 and name HA
  ) 4.9 1.0 1.0 volume=0.237 peak=1707 ppm1=0.933 ppm2=5.091

assign ( resid 32 and name HD1#
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 19 and name HB
  or resid 32 and name HA
  or resid 58 and name HA
  or resid 81 and name HA
  or resid 102 and name HA
  ) 3.5 0.7 0.7 volume=1.829 peak=1708 ppm1=0.913 ppm2=4.204

assign ( resid 32 and name HD1#
  )
       ( resid 3 and name HD3
  or resid 30 and name HB3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 4.1 0.8 0.8 volume=0.692 peak=1709 ppm1=0.915 ppm2=3.136

assign ( resid 32 and name HD1#
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 83 and name HE3
  or resid 83 and name HE2
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 4.5 0.9 0.9 volume=0.400 peak=1710 ppm1=0.905 ppm2=3.006

assign ( resid 32 and name HD1#
  )
       ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 71 and name HB3
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 4.5 0.9 0.9 volume=0.381 peak=1711 ppm1=0.914 ppm2=2.667

assign ( resid 32 and name HD1#
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.3 0.7 0.7 volume=2.873 peak=1712 ppm1=0.914 ppm2=2.137

assign ( resid 32 and name HD1#
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 78 and name HG2
  or resid 81 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.4 0.7 0.7 volume=2.161 peak=1713 ppm1=0.909 ppm2=1.567

assign ( resid 32 and name HD1#
  )
       ( resid 8 and name HG
  or resid 8 and name HB2
  or resid 25 and name HD2
  or resid 25 and name HD3
  or resid 32 and name HG12
  or resid 38 and name HG2
  or resid 38 and name HG3
  or resid 53 and name HD2
  or resid 53 and name HD3
  or resid 78 and name HB2
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  or resid 103 and name HD3
  or resid 103 and name HD2
  or resid 104 and name HD2
  or resid 104 and name HD3
  or resid 105 and name HD2
  or resid 105 and name HD3
  or resid 106 and name HD2
  or resid 106 and name HD3
  ) 3.8 0.8 0.8 volume=1.104 peak=1714 ppm1=0.908 ppm2=1.669

assign ( resid 32 and name HD1#
  )
       ( resid 5 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 13 and name HB3
  or resid 13 and name HD3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 53 and name HB2
  or resid 53 and name HB3
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 82 and name HB2
  or resid 103 and name HB2
  or resid 104 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB2
  ) 4.3 0.9 0.9 volume=0.478 peak=1715 ppm1=0.912 ppm2=1.822

assign ( resid 24 and name HA
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 81 and name HN
  or resid 106 and name HN
  ) 3.8 0.8 0.8 volume=0.371 peak=1716 ppm1=4.125 ppm2=8.413

assign ( resid 47 and name HA
  or resid 88 and name HA
  )
       ( resid 14 and name HN
  or resid 25 and name HN
  or resid 35 and name HN
  or resid 48 and name HN
  or resid 63 and name HN
  or resid 106 and name HN
  ) 3.7 0.7 0.7 volume=0.405 peak=1717 ppm1=4.081 ppm2=8.397

assign ( resid 44 and name HA
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 4.1 0.8 0.8 volume=0.216 peak=1718 ppm1=5.148 ppm2=1.479

assign ( resid 29 and name HE2
  or resid 42 and name HE3
  or resid 64 and name HB2
  )
       ( resid 4 and name HD2
  or resid 14 and name HE22
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 3.6 0.7 0.7 volume=0.565 peak=1719 ppm1=2.874 ppm2=6.916

assign ( resid 48 and name HB2
  or resid 62 and name HB3
  or resid 62 and name HB2
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 2.5 0.5 0.5 volume=4.517 peak=1720 ppm1=3.017 ppm2=2.881

assign ( resid 48 and name HB3
  or resid 57 and name HB2
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 13 and name HE3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 2.5 0.5 0.5 volume=3.951 peak=1721 ppm1=2.879 ppm2=3.024

assign ( resid 42 and name HB2
  )
       ( resid 42 and name HN
  ) 4.1 0.8 0.8 volume=0.221 peak=1722 ppm1=1.467 ppm2=8.962

assign ( resid 56 and name HB2
  )
       ( resid 9 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 25 and name HA
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 35 and name HB2
  or resid 38 and name HA
  or resid 39 and name HA
  or resid 56 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 85 and name HA2
  or resid 96 and name HA
  or resid 97 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  or resid 105 and name HA
  ) 3.5 0.7 0.7 volume=0.558 peak=1723 ppm1=2.027 ppm2=4.292

assign ( resid 30 and name HB3
  or resid 86 and name HB2
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 3.7 0.7 0.7 volume=0.442 peak=1724 ppm1=3.172 ppm2=3.486

assign ( resid 90 and name HD1#
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  ) 4.9 1.0 1.0 volume=0.237 peak=1725 ppm1=0.742 ppm2=8.546

assign ( resid 78 and name HG3
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 3.8 0.8 0.8 volume=0.358 peak=1726 ppm1=1.467 ppm2=3.363

assign ( resid 15 and name HG3
  or resid 32 and name HG12
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 54 and name HA
  or resid 59 and name HA
  or resid 86 and name HA
  or resid 89 and name HA
  or resid 92 and name HA
  or resid 106 and name HA
  ) 3.7 0.7 0.7 volume=0.430 peak=1727 ppm1=1.626 ppm2=4.360

assign ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 32 and name HA
  or resid 50 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  ) 3.0 0.6 0.6 volume=1.534 peak=1728 ppm1=1.491 ppm2=4.236

assign ( resid 32 and name HG12
  )
       ( resid 4 and name HD2
  or resid 36 and name HE#
  or resid 54 and name HE21
  or resid 64 and name HN
  or resid 71 and name HD#
  or resid 72 and name HE#
  or resid 95 and name HD21
  ) 4.0 0.8 0.8 volume=0.325 peak=1729 ppm1=1.678 ppm2=6.897

assign ( resid 25 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 18 and name HB2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 25 and name HB2
  or resid 31 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 60 and name HB
  or resid 78 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 107 and name HB
  ) 3.0 0.6 0.6 volume=1.428 peak=1730 ppm1=1.492 ppm2=2.109

assign ( resid 25 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  )
       ( resid 10 and name HB2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 40 and name HB2
  or resid 56 and name HB2
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 102 and name HB2
  ) 3.0 0.6 0.6 volume=1.367 peak=1731 ppm1=1.500 ppm2=2.007

assign ( resid 11 and name HB2
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 4.3 0.9 0.9 volume=0.172 peak=1732 ppm1=2.894 ppm2=1.971

assign ( resid 100 and name HB3
  or resid 100 and name HB2
  )
       ( resid 3 and name HB2
  or resid 5 and name HB3
  or resid 5 and name HB2
  or resid 13 and name HB3
  or resid 13 and name HG2
  or resid 15 and name HB3
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 102 and name HB3
  ) 4.1 0.8 0.8 volume=0.232 peak=1733 ppm1=3.004 ppm2=1.896

assign ( resid 11 and name HB2
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 16 and name HA1
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB2
  ) 3.7 0.7 0.7 volume=0.403 peak=1734 ppm1=2.883 ppm2=3.850

assign ( resid 11 and name HB3
  or resid 49 and name HB2
  )
       ( resid 11 and name HN
  or resid 89 and name HN
  ) 4.0 0.8 0.8 volume=0.276 peak=1735 ppm1=2.744 ppm2=8.762

assign ( resid 88 and name HG3
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 91 and name HB3
  or resid 95 and name HB3
  ) 3.7 0.7 0.7 volume=0.430 peak=1736 ppm1=1.468 ppm2=2.747

assign ( resid 19 and name HG2#
  )
       ( resid 4 and name HB3
  or resid 4 and name HB2
  or resid 6 and name HB3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 81 and name HE3
  or resid 81 and name HE2
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 4.7 0.9 0.9 volume=0.315 peak=1737 ppm1=1.171 ppm2=3.010

assign ( resid 12 and name HG
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 4.4 0.9 0.9 volume=0.474 peak=1738 ppm1=1.323 ppm2=0.625

assign ( resid 42 and name HG2
  )
       ( resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  ) 3.5 0.7 0.7 volume=1.081 peak=1739 ppm1=1.140 ppm2=0.791

assign ( resid 42 and name HG2
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.1 0.6 0.6 volume=1.172 peak=1740 ppm1=1.155 ppm2=1.505

assign ( resid 90 and name HD1#
  )
       ( resid 3 and name HG2
  or resid 13 and name HG3
  or resid 15 and name HG3
  or resid 21 and name HB2
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG13
  or resid 44 and name HG2
  or resid 44 and name HB3
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 60 and name HG12
  or resid 63 and name HB3
  or resid 78 and name HG2
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 90 and name HB2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  ) 3.3 0.7 0.7 volume=2.535 peak=1741 ppm1=0.743 ppm2=1.589

assign ( resid 90 and name HD1#
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 4.2 0.8 0.8 volume=0.608 peak=1742 ppm1=0.746 ppm2=1.785

assign ( resid 90 and name HD1#
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 4.1 0.8 0.8 volume=0.712 peak=1743 ppm1=0.746 ppm2=2.879

assign ( resid 90 and name HD1#
  )
       ( resid 11 and name HB3
  or resid 29 and name HE3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 91 and name HB3
  or resid 95 and name HB3
  ) 3.8 0.8 0.8 volume=1.133 peak=1744 ppm1=0.744 ppm2=2.751

assign ( resid 90 and name HD1#
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 4.7 0.9 0.9 volume=0.298 peak=1745 ppm1=0.747 ppm2=3.379

assign ( resid 90 and name HD1#
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 51 and name HB2
  or resid 61 and name HB2
  or resid 66 and name HA1
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  ) 4.8 1.0 1.0 volume=0.277 peak=1746 ppm1=0.745 ppm2=3.185

assign ( resid 90 and name HD1#
  )
       ( resid 88 and name HD3
  ) 4.7 0.9 0.9 volume=0.304 peak=1747 ppm1=0.754 ppm2=3.538

assign ( resid 90 and name HD1#
  )
       ( resid 10 and name HA
  or resid 36 and name HA
  or resid 46 and name HA
  ) 4.8 1.0 1.0 volume=0.256 peak=1748 ppm1=0.743 ppm2=4.920

assign ( resid 90 and name HD1#
  )
       ( resid 12 and name HN
  ) 4.4 0.9 0.9 volume=0.457 peak=1749 ppm1=0.746 ppm2=9.518

assign ( resid 90 and name HD1#
  )
       ( resid 8 and name HD2#
  or resid 9 and name HG2#
  or resid 9 and name HD1#
  or resid 12 and name HD2#
  or resid 60 and name HG2#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD1#
  or resid 97 and name HD2#
  or resid 107 and name HG1#
  ) 3.1 0.6 0.6 volume=10.960 peak=1750 ppm1=0.744 ppm2=0.874

assign ( resid 32 and name HG2#
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 4.6 0.9 0.9 volume=0.346 peak=1751 ppm1=0.951 ppm2=8.463

assign ( resid 12 and name HD1#
  )
       ( resid 1 and name HA
  or resid 34 and name HA
  or resid 48 and name HA
  or resid 63 and name HA
  or resid 84 and name HA
  ) 4.8 1.0 1.0 volume=0.250 peak=1752 ppm1=0.622 ppm2=4.476

assign ( resid 75 and name HB3
  or resid 75 and name HB2
  )
       ( resid 10 and name HG2
  or resid 18 and name HG2
  or resid 18 and name HG3
  or resid 24 and name HG2
  or resid 24 and name HG3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 54 and name HG2
  or resid 54 and name HG3
  or resid 75 and name HG3
  or resid 75 and name HG2
  ) 2.9 0.6 0.6 volume=1.687 peak=1753 ppm1=2.271 ppm2=2.399

assign ( resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  )
       ( resid 6 and name HE#
  or resid 51 and name HN
  or resid 51 and name HD#
  or resid 55 and name HN
  or resid 62 and name HD21
  or resid 101 and name HE#
  or resid 101 and name HZ
  ) 4.2 0.8 0.8 volume=0.242 peak=1754 ppm1=2.067 ppm2=7.336

assign ( resid 24 and name HB3
  or resid 24 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 78 and name HB3
  )
       ( resid 27 and name HN
  or resid 51 and name HE#
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 4.2 0.8 0.8 volume=0.224 peak=1755 ppm1=2.096 ppm2=7.199

assign ( resid 26 and name HB2
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 4.6 0.9 0.9 volume=0.327 peak=1756 ppm1=3.265 ppm2=0.899

assign ( resid 11 and name HB3
  or resid 49 and name HB2
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 78 and name HG3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 4.2 0.8 0.8 volume=0.203 peak=1757 ppm1=2.757 ppm2=1.481

assign ( resid 22 and name HD2#
  )
       ( resid 29 and name HN
  or resid 54 and name HE22
  or resid 74 and name HE3
  or resid 74 and name HZ2
  or resid 91 and name HD21
  ) 4.6 0.9 0.9 volume=0.340 peak=1758 ppm1=1.025 ppm2=7.530

assign ( resid 12 and name HD2#
  or resid 79 and name HD1#
  )
       ( resid 17 and name HB
  or resid 54 and name HB2
  or resid 75 and name HB3
  or resid 75 and name HB2
  ) 4.7 0.9 0.9 volume=0.286 peak=1759 ppm1=0.918 ppm2=2.267

assign ( resid 12 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  )
       ( resid 10 and name HG3
  or resid 34 and name HB3
  or resid 40 and name HE2
  ) 4.1 0.8 0.8 volume=0.662 peak=1760 ppm1=0.880 ppm2=2.556

assign ( resid 59 and name HD1#
  )
       ( resid 15 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 5.0 1.0 1.0 volume=0.196 peak=1761 ppm1=0.583 ppm2=3.601

assign ( resid 56 and name HA
  or resid 83 and name HA
  or resid 97 and name HA
  )
       ( resid 21 and name HD2#
  or resid 90 and name HD1#
  ) 4.0 0.8 0.8 volume=0.846 peak=1762 ppm1=4.287 ppm2=0.734

assign ( resid 56 and name HA
  or resid 83 and name HA
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 40 and name HG3
  or resid 59 and name HG13
  or resid 83 and name HG2
  ) 3.5 0.7 0.7 volume=0.707 peak=1763 ppm1=4.285 ppm2=1.231

assign ( resid 56 and name HA
  or resid 97 and name HA
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 44 and name HG3
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.4 0.7 0.7 volume=0.756 peak=1764 ppm1=4.280 ppm2=1.433

assign ( resid 56 and name HA
  or resid 83 and name HA
  )
       ( resid 12 and name HG
  or resid 55 and name HB#
  or resid 59 and name HG12
  or resid 83 and name HG3
  ) 3.6 0.7 0.7 volume=0.634 peak=1765 ppm1=4.285 ppm2=1.311

assign ( resid 83 and name HA
  )
       ( resid 27 and name HN
  or resid 51 and name HE#
  or resid 57 and name HD21
  or resid 74 and name HZ3
  or resid 83 and name HN
  or resid 101 and name HD#
  ) 3.5 0.7 0.7 volume=0.736 peak=1766 ppm1=4.276 ppm2=7.198

assign ( resid 49 and name HB3
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  or resid 97 and name HD2#
  ) 4.7 0.9 0.9 volume=0.222 peak=1767 ppm1=3.015 ppm2=0.811

assign ( resid 11 and name HB3
  or resid 49 and name HB2
  )
       ( resid 8 and name HD2#
  or resid 9 and name HD1#
  or resid 42 and name HG3
  or resid 45 and name HG2#
  or resid 60 and name HD1#
  or resid 97 and name HD2#
  ) 4.3 0.9 0.9 volume=0.378 peak=1768 ppm1=2.759 ppm2=0.807

assign ( resid 100 and name HB3
  or resid 100 and name HB2
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 32 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  or resid 103 and name HA
  ) 3.9 0.8 0.8 volume=0.300 peak=1769 ppm1=3.023 ppm2=4.249

assign ( resid 78 and name HG2
  or resid 92 and name HG
  or resid 97 and name HG
  )
       ( resid 4 and name HB3
  or resid 13 and name HE3
  or resid 34 and name HB2
  or resid 44 and name HD3
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  ) 3.3 0.7 0.7 volume=0.766 peak=1770 ppm1=1.577 ppm2=3.053

assign ( resid 21 and name HD2#
  or resid 90 and name HD1#
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 10 and name HB3
  or resid 12 and name HB3
  or resid 13 and name HD3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 105 and name HB3
  or resid 106 and name HB3
  ) 4.3 0.9 0.9 volume=0.491 peak=1771 ppm1=0.726 ppm2=1.769

assign ( resid 21 and name HD2#
  or resid 90 and name HD1#
  )
       ( resid 9 and name HG13
  or resid 21 and name HB3
  or resid 37 and name HG2#
  or resid 40 and name HD3
  or resid 40 and name HG2
  or resid 59 and name HG2#
  or resid 65 and name HG1#
  ) 3.8 0.8 0.8 volume=1.571 peak=1772 ppm1=0.725 ppm2=1.082

assign ( resid 21 and name HD2#
  or resid 90 and name HD1#
  )
       ( resid 22 and name HD1#
  or resid 29 and name HD3
  or resid 40 and name HB3
  or resid 87 and name HG3
  or resid 89 and name HG13
  or resid 90 and name HB3
  ) 4.2 0.8 0.8 volume=0.669 peak=1773 ppm1=0.725 ppm2=1.386

assign ( resid 21 and name HD2#
  or resid 90 and name HD1#
  )
       ( resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 102 and name HG3
  ) 4.7 0.9 0.9 volume=0.285 peak=1774 ppm1=0.725 ppm2=2.173

assign ( resid 8 and name HD1#
  or resid 92 and name HD1#
  )
       ( resid 14 and name HE22
  or resid 71 and name HD#
  or resid 72 and name HD#
  or resid 91 and name HD22
  or resid 100 and name HD2
  ) 4.3 0.9 0.9 volume=0.651 peak=1775 ppm1=0.918 ppm2=6.965

assign ( resid 8 and name HD2#
  or resid 92 and name HD2#
  )
       ( resid 6 and name HD#
  or resid 51 and name HE#
  or resid 71 and name HE#
  or resid 74 and name HZ3
  or resid 74 and name HD1
  or resid 74 and name HH2
  or resid 101 and name HD#
  ) 4.5 0.9 0.9 volume=0.547 peak=1776 ppm1=0.844 ppm2=7.250

assign ( resid 8 and name HD2#
  or resid 92 and name HD2#
  )
       ( resid 8 and name HB3
  or resid 9 and name HG12
  or resid 29 and name HD3
  or resid 42 and name HB2
  or resid 44 and name HG3
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 56 and name HG2
  or resid 56 and name HG3
  or resid 78 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  or resid 103 and name HG3
  or resid 103 and name HG2
  or resid 104 and name HG3
  or resid 104 and name HG2
  or resid 105 and name HG2
  or resid 105 and name HG3
  or resid 106 and name HG3
  or resid 106 and name HG2
  ) 3.2 0.6 0.6 volume=2.833 peak=1777 ppm1=0.835 ppm2=1.457

assign ( resid 8 and name HD2#
  or resid 92 and name HD2#
  )
       ( resid 5 and name HB2
  or resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 3.9 0.8 0.8 volume=0.945 peak=1778 ppm1=0.845 ppm2=1.940

assign ( resid 8 and name HD2#
  or resid 92 and name HD2#
  )
       ( resid 5 and name HG3
  or resid 5 and name HG2
  or resid 10 and name HE#
  or resid 14 and name HB2
  or resid 15 and name HG2
  or resid 24 and name HB3
  or resid 24 and name HB2
  or resid 31 and name HB2
  or resid 60 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  ) 3.9 0.8 0.8 volume=0.903 peak=1779 ppm1=0.839 ppm2=2.135

assign ( resid 8 and name HD2#
  or resid 92 and name HD2#
  )
       ( resid 7 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 91 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 4.2 0.8 0.8 volume=0.612 peak=1780 ppm1=0.841 ppm2=2.679

assign ( resid 63 and name HD2#
  or resid 97 and name HD1#
  )
       ( resid 3 and name HG2
  or resid 8 and name HG
  or resid 15 and name HG3
  or resid 22 and name HG
  or resid 25 and name HG2
  or resid 29 and name HB2
  or resid 31 and name HG3
  or resid 32 and name HG12
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 60 and name HG13
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 79 and name HB3
  or resid 82 and name HB3
  or resid 83 and name HD3
  or resid 83 and name HD2
  or resid 92 and name HG
  or resid 92 and name HB3
  or resid 92 and name HB2
  or resid 96 and name HG2
  or resid 96 and name HG3
  or resid 97 and name HG
  or resid 97 and name HB3
  or resid 97 and name HB2
  or resid 99 and name HB3
  ) 3.1 0.6 0.6 volume=3.635 peak=1781 ppm1=0.884 ppm2=1.624

assign ( resid 19 and name HG2#
  )
       ( resid 15 and name HG2
  or resid 31 and name HB2
  or resid 37 and name HB
  or resid 67 and name HB
  or resid 69 and name HB3
  or resid 81 and name HB2
  or resid 87 and name HB3
  or resid 102 and name HG3
  ) 4.3 0.9 0.9 volume=0.482 peak=1782 ppm1=1.169 ppm2=2.174

assign ( resid 65 and name HG1#
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  or resid 95 and name HB2
  ) 4.0 0.8 0.8 volume=0.755 peak=1783 ppm1=1.046 ppm2=2.856

assign ( resid 12 and name HD1#
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 4.3 0.9 0.9 volume=0.510 peak=1784 ppm1=0.627 ppm2=3.380

assign ( resid 12 and name HD1#
  )
       ( resid 3 and name HD3
  or resid 13 and name HE2
  or resid 30 and name HB3
  or resid 32 and name HB
  or resid 44 and name HD2
  or resid 51 and name HB3
  or resid 73 and name HB2
  or resid 76 and name HB2
  or resid 86 and name HB2
  or resid 96 and name HD2
  or resid 96 and name HD3
  or resid 99 and name HD3
  or resid 99 and name HD2
  or resid 101 and name HB2
  ) 4.6 0.9 0.9 volume=0.360 peak=1785 ppm1=0.620 ppm2=3.148

assign ( resid 12 and name HD1#
  )
       ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 25 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 56 and name HB2
  ) 4.7 0.9 0.9 volume=0.314 peak=1786 ppm1=0.622 ppm2=2.044

assign ( resid 12 and name HD1#
  )
       ( resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 18 and name HB3
  or resid 25 and name HB3
  or resid 39 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 65 and name HB
  or resid 83 and name HB2
  or resid 87 and name HG2
  or resid 88 and name HG2
  or resid 89 and name HB
  or resid 102 and name HB2
  ) 3.7 0.7 0.7 volume=1.189 peak=1787 ppm1=0.622 ppm2=1.965

assign ( resid 12 and name HD1#
  )
       ( resid 8 and name HD1#
  or resid 9 and name HG2#
  or resid 12 and name HD2#
  or resid 32 and name HD1#
  or resid 60 and name HG2#
  or resid 63 and name HD1#
  or resid 63 and name HD2#
  or resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 89 and name HD1#
  or resid 89 and name HG2#
  or resid 90 and name HD2#
  or resid 92 and name HD1#
  or resid 92 and name HD2#
  or resid 97 and name HD1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  ) 3.3 0.7 0.7 volume=7.743 peak=1788 ppm1=0.622 ppm2=0.892

assign ( resid 12 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 3.4 0.7 0.7 volume=5.851 peak=1789 ppm1=0.883 ppm2=0.632

assign ( resid 12 and name HD2#
  or resid 79 and name HD1#
  )
       ( resid 8 and name HG
  or resid 15 and name HG3
  or resid 25 and name HG2
  or resid 32 and name HG12
  or resid 56 and name HD3
  or resid 56 and name HD2
  or resid 63 and name HB3
  or resid 78 and name HB2
  or resid 79 and name HB3
  or resid 83 and name HB3
  or resid 92 and name HB2
  or resid 97 and name HG
  or resid 97 and name HB2
  or resid 99 and name HB3
  ) 2.9 0.6 0.6 volume=5.882 peak=1790 ppm1=0.906 ppm2=1.635

assign ( resid 12 and name HD2#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  )
       ( resid 5 and name HB2
  or resid 10 and name HB2
  or resid 13 and name HD2
  or resid 14 and name HB3
  or resid 15 and name HB2
  or resid 38 and name HB2
  or resid 39 and name HB2
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 59 and name HB
  or resid 83 and name HB2
  or resid 88 and name HG2
  or resid 89 and name HB
  ) 3.9 0.8 0.8 volume=0.877 peak=1791 ppm1=0.889 ppm2=1.951

assign ( resid 12 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  )
       ( resid 12 and name HB2
  or resid 18 and name HB2
  or resid 25 and name HB2
  or resid 40 and name HB2
  or resid 47 and name HB2
  or resid 47 and name HB3
  or resid 54 and name HB3
  or resid 56 and name HB2
  or resid 78 and name HB3
  or resid 107 and name HB
  ) 3.4 0.7 0.7 volume=1.955 peak=1792 ppm1=0.884 ppm2=2.055

assign ( resid 12 and name HD2#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  )
       ( resid 10 and name HG2
  or resid 14 and name HG2
  or resid 14 and name HG3
  or resid 18 and name HG2
  or resid 33 and name HB3
  or resid 40 and name HE3
  or resid 45 and name HB
  or resid 46 and name HB3
  or resid 69 and name HB2
  or resid 75 and name HG3
  ) 4.7 0.9 0.9 volume=0.312 peak=1793 ppm1=0.890 ppm2=2.440

assign ( resid 12 and name HD2#
  or resid 79 and name HD1#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  )
       ( resid 7 and name HB3
  or resid 7 and name HB2
  or resid 23 and name HB2
  or resid 58 and name HB2
  or resid 68 and name HB2
  or resid 71 and name HB3
  or resid 76 and name HB3
  or resid 77 and name HB2
  or resid 77 and name HB3
  or resid 84 and name HB2
  or resid 84 and name HB3
  or resid 98 and name HB3
  or resid 98 and name HB2
  ) 4.1 0.8 0.8 volume=0.682 peak=1794 ppm1=0.889 ppm2=2.651

assign ( resid 12 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  )
       ( resid 12 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 4.9 1.0 1.0 volume=0.235 peak=1795 ppm1=0.878 ppm2=3.746

assign ( resid 12 and name HD2#
  or resid 79 and name HD2#
  )
       ( resid 7 and name HN
  or resid 10 and name HN
  or resid 26 and name HN
  or resid 105 and name HN
  ) 4.3 0.9 0.9 volume=0.512 peak=1796 ppm1=0.883 ppm2=8.314

assign ( resid 12 and name HD2#
  or resid 79 and name HD2#
  or resid 90 and name HD2#
  )
       ( resid 9 and name HN
  or resid 13 and name HN
  or resid 54 and name HN
  or resid 58 and name HN
  or resid 65 and name HN
  ) 4.5 0.9 0.9 volume=0.378 peak=1797 ppm1=0.875 ppm2=8.558

assign ( resid 41 and name HA
  )
       ( resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 44 and name HG2
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 60 and name HG12
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 3.9 0.8 0.8 volume=0.286 peak=1798 ppm1=5.081 ppm2=1.520

assign ( resid 38 and name HB2
  or resid 102 and name HB3
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  or resid 83 and name HG3
  ) 4.3 0.9 0.9 volume=0.202 peak=1799 ppm1=1.917 ppm2=1.265

assign ( resid 3 and name HB2
  or resid 38 and name HB3
  or resid 102 and name HB3
  )
       ( resid 37 and name HG1#
  or resid 40 and name HD2
  or resid 59 and name HG13
  or resid 83 and name HG3
  ) 4.0 0.8 0.8 volume=0.331 peak=1800 ppm1=1.887 ppm2=1.265

assign ( resid 3 and name HB2
  or resid 38 and name HB3
  or resid 102 and name HB3
  )
       ( resid 11 and name HB3
  or resid 29 and name HE3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 64 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  ) 4.3 0.9 0.9 volume=0.159 peak=1801 ppm1=1.887 ppm2=2.774

assign ( resid 38 and name HB2
  or resid 102 and name HB3
  )
       ( resid 11 and name HB3
  or resid 29 and name HE3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 64 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  ) 3.7 0.7 0.7 volume=0.426 peak=1802 ppm1=1.922 ppm2=2.765

assign ( resid 3 and name HB2
  or resid 38 and name HB3
  or resid 102 and name HB3
  )
       ( resid 11 and name HB2
  or resid 26 and name HB3
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.9 0.8 0.8 volume=0.323 peak=1803 ppm1=1.887 ppm2=2.870

assign ( resid 38 and name HB2
  or resid 102 and name HB3
  )
       ( resid 4 and name HB3
  or resid 6 and name HB3
  or resid 13 and name HE3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 104 and name HE2
  or resid 104 and name HE3
  or resid 105 and name HE3
  or resid 105 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 4.0 0.8 0.8 volume=0.263 peak=1804 ppm1=1.926 ppm2=3.028

assign ( resid 3 and name HB2
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 102 and name HB3
  )
       ( resid 4 and name HB3
  or resid 13 and name HE3
  or resid 25 and name HE2
  or resid 25 and name HE3
  or resid 34 and name HB2
  or resid 42 and name HE2
  or resid 48 and name HB2
  or resid 49 and name HB3
  or resid 53 and name HE3
  or resid 53 and name HE2
  or resid 62 and name HB3
  or resid 62 and name HB2
  or resid 72 and name HB3
  or resid 78 and name HD3
  or resid 100 and name HB3
  or resid 100 and name HB2
  or resid 101 and name HB3
  or resid 103 and name HE3
  or resid 103 and name HE2
  or resid 106 and name HE3
  or resid 106 and name HE2
  ) 3.9 0.8 0.8 volume=0.287 peak=1805 ppm1=1.894 ppm2=3.039

assign ( resid 8 and name HD1#
  or resid 92 and name HD1#
  )
       ( resid 2 and name HA
  or resid 4 and name HA
  or resid 7 and name HA
  or resid 8 and name HA
  or resid 16 and name HA2
  or resid 98 and name HA
  or resid 100 and name HA
  or resid 101 and name HA
  ) 3.9 0.8 0.8 volume=0.935 peak=1806 ppm1=0.915 ppm2=4.577

assign ( resid 12 and name HD2#
  or resid 79 and name HD1#
  )
       ( resid 3 and name HB3
  or resid 9 and name HB
  or resid 12 and name HB3
  or resid 22 and name HB2
  or resid 39 and name HG2
  or resid 39 and name HG3
  or resid 41 and name HG3
  or resid 41 and name HG2
  or resid 56 and name HB3
  or resid 63 and name HG
  or resid 63 and name HB2
  or resid 79 and name HB2
  or resid 79 and name HG
  or resid 81 and name HD3
  or resid 81 and name HD2
  or resid 89 and name HG12
  or resid 96 and name HB3
  or resid 96 and name HB2
  or resid 99 and name HB2
  or resid 103 and name HB3
  or resid 104 and name HB3
  or resid 105 and name HB2
  or resid 106 and name HB3
  ) 2.9 0.6 0.6 volume=5.266 peak=1807 ppm1=0.921 ppm2=1.761

assign ( resid 45 and name HG2#
  )
       ( resid 3 and name HA
  or resid 5 and name HA
  or resid 17 and name HA
  or resid 20 and name HA2
  or resid 27 and name HA
  or resid 31 and name HA
  or resid 32 and name HA
  or resid 38 and name HA
  or resid 50 and name HA
  or resid 56 and name HA
  or resid 58 and name HA
  or resid 60 and name HA
  or resid 77 and name HA
  or resid 79 and name HA
  or resid 83 and name HA
  or resid 96 and name HA
  or resid 99 and name HA
  or resid 102 and name HA
  or resid 103 and name HA
  or resid 104 and name HA
  ) 3.8 0.8 0.8 volume=1.005 peak=1808 ppm1=0.800 ppm2=4.254

assign ( resid 45 and name HG2#
  )
       ( resid 12 and name HA
  or resid 15 and name HA
  or resid 28 and name HA2
  or resid 42 and name HA
  or resid 87 and name HD3
  ) 4.0 0.8 0.8 volume=0.767 peak=1809 ppm1=0.800 ppm2=3.726

assign ( resid 45 and name HG2#
  )
       ( resid 0 and name HA2
  or resid 0 and name HA1
  or resid 15 and name HD2
  or resid 26 and name HA
  or resid 29 and name HA
  or resid 31 and name HD2
  or resid 35 and name HB3
  or resid 47 and name HA
  or resid 53 and name HA
  or resid 55 and name HA
  or resid 80 and name HA2
  or resid 88 and name HA
  or resid 107 and name HA
  ) 4.4 0.9 0.9 volume=0.431 peak=1810 ppm1=0.794 ppm2=4.064

assign ( resid 45 and name HG2#
  )
       ( resid 58 and name HB3
  or resid 73 and name HB3
  or resid 74 and name HB3
  or resid 78 and name HD2
  or resid 85 and name HA1
  or resid 88 and name HD2
  ) 4.6 0.9 0.9 volume=0.362 peak=1811 ppm1=0.794 ppm2=3.371

assign ( resid 45 and name HG2#
  )
       ( resid 23 and name HB3
  or resid 88 and name HD3
  ) 4.5 0.9 0.9 volume=0.403 peak=1812 ppm1=0.792 ppm2=3.521

assign ( resid 65 and name HG2#
  )
       ( resid 23 and name HB3
  or resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 4.6 0.9 0.9 volume=0.356 peak=1813 ppm1=0.965 ppm2=3.455

assign ( resid 45 and name HG2#
  )
       ( resid 11 and name HB3
  or resid 29 and name HE3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  ) 4.3 0.9 0.9 volume=0.547 peak=1814 ppm1=0.794 ppm2=2.753

assign ( resid 45 and name HG2#
  )
       ( resid 12 and name HD1#
  or resid 21 and name HD1#
  or resid 45 and name HG1#
  or resid 59 and name HD1#
  ) 3.6 0.7 0.7 volume=4.494 peak=1815 ppm1=0.797 ppm2=0.635

assign ( resid 45 and name HG2#
  )
       ( resid 43 and name HG1#
  ) 4.7 0.9 0.9 volume=0.860 peak=1816 ppm1=0.798 ppm2=0.463

assign ( resid 45 and name HG2#
  )
       ( resid 9 and name HG12
  or resid 21 and name HG
  or resid 22 and name HB3
  or resid 25 and name HG3
  or resid 29 and name HD2
  or resid 42 and name HB3
  or resid 42 and name HB2
  or resid 42 and name HD3
  or resid 42 and name HD2
  or resid 43 and name HB
  or resid 53 and name HG3
  or resid 53 and name HG2
  or resid 81 and name HB3
  or resid 81 and name HG2
  or resid 81 and name HG3
  or resid 88 and name HG3
  or resid 90 and name HG
  or resid 99 and name HG2
  or resid 99 and name HG3
  ) 4.0 0.8 0.8 volume=0.793 peak=1817 ppm1=0.797 ppm2=1.506

assign ( resid 45 and name HG2#
  )
       ( resid 19 and name HA
  or resid 46 and name HA
  or resid 71 and name HA
  ) 4.4 0.9 0.9 volume=0.425 peak=1818 ppm1=0.798 ppm2=4.993

assign ( resid 45 and name HG2#
  )
       ( resid 23 and name HA
  or resid 44 and name HA
  or resid 87 and name HA
  ) 4.3 0.9 0.9 volume=0.537 peak=1819 ppm1=0.799 ppm2=5.138

assign ( resid 65 and name HG2#
  )
       ( resid 41 and name HA
  or resid 64 and name HA
  or resid 71 and name HA
  ) 4.5 0.9 0.9 volume=0.411 peak=1820 ppm1=0.969 ppm2=5.043

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 65 and name HG2#
  )
       ( resid 51 and name HA
  or resid 57 and name HA
  or resid 61 and name HA
  or resid 95 and name HA
  ) 4.1 0.8 0.8 volume=0.693 peak=1821 ppm1=0.956 ppm2=4.750

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  or resid 65 and name HG2#
  )
       ( resid 13 and name HA
  or resid 14 and name HA
  or resid 18 and name HA
  or resid 28 and name HA1
  or resid 67 and name HA
  or resid 75 and name HA
  or resid 86 and name HA
  or resid 90 and name HA
  or resid 94 and name HA
  ) 4.1 0.8 0.8 volume=0.684 peak=1822 ppm1=0.965 ppm2=4.406

assign ( resid 17 and name HG2#
  or resid 17 and name HG1#
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 11 and name HA
  or resid 16 and name HA1
  or resid 52 and name HA1
  or resid 74 and name HA
  or resid 78 and name HA
  or resid 94 and name HB2
  ) 4.3 0.9 0.9 volume=0.542 peak=1823 ppm1=0.958 ppm2=3.830

assign ( resid 67 and name HG2#
  or resid 67 and name HG1#
  or resid 107 and name HG1#
  or resid 107 and name HG2#
  )
       ( resid 21 and name HN
  or resid 34 and name HN
  or resid 38 and name HN
  or resid 67 and name HN
  or resid 69 and name HN
  or resid 81 and name HN
  or resid 93 and name HN
  ) 3.9 0.8 0.8 volume=0.931 peak=1824 ppm1=0.922 ppm2=8.481

assign ( resid 9 and name HG2#
  )
       ( resid 11 and name HB3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 61 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 91 and name HB3
  ) 4.0 0.8 0.8 volume=0.782 peak=1825 ppm1=0.886 ppm2=2.742

assign ( resid 9 and name HG2#
  )
       ( resid -1 and name HA2
  or resid -1 and name HA1
  or resid 1 and name HB2
  or resid 1 and name HB3
  or resid 2 and name HB3
  or resid 11 and name HA
  or resid 16 and name HA1
  or resid 50 and name HB3
  or resid 52 and name HA1
  or resid 76 and name HA
  or resid 78 and name HA
  or resid 94 and name HB3
  or resid 94 and name HB2
  ) 4.3 0.9 0.9 volume=0.483 peak=1826 ppm1=0.874 ppm2=3.867

assign ( resid 38 and name HG2
  or resid 38 and name HG3
  )
       ( resid 39 and name HD2
  or resid 39 and name HD3
  or resid 43 and name HA
  or resid 50 and name HB2
  ) 3.7 0.7 0.7 volume=0.439 peak=1827 ppm1=1.688 ppm2=3.649

assign ( resid 38 and name HG2
  or resid 38 and name HG3
  )
       ( resid 30 and name HB2
  or resid 66 and name HA2
  or resid 74 and name HB2
  ) 3.8 0.8 0.8 volume=0.349 peak=1828 ppm1=1.678 ppm2=3.444

assign ( resid 38 and name HG2
  or resid 38 and name HG3
  )
       ( resid 11 and name HB2
  or resid 29 and name HE2
  or resid 38 and name HD2
  or resid 42 and name HE3
  or resid 48 and name HB3
  or resid 57 and name HB2
  or resid 64 and name HB2
  or resid 71 and name HB2
  ) 3.4 0.7 0.7 volume=0.651 peak=1829 ppm1=1.689 ppm2=2.885

assign ( resid 38 and name HG2
  or resid 38 and name HG3
  )
       ( resid 11 and name HB3
  or resid 29 and name HE3
  or resid 36 and name HB2
  or resid 38 and name HD3
  or resid 49 and name HB2
  or resid 64 and name HB3
  or resid 86 and name HB3
  or resid 91 and name HB2
  or resid 95 and name HB3
  ) 3.4 0.7 0.7 volume=0.740 peak=1830 ppm1=1.692 ppm2=2.775

assign ( resid 38 and name HG2
  or resid 38 and name HG3
  )
       ( resid 5 and name HB2
  or resid 13 and name HD2
  or resid 31 and name HB3
  or resid 38 and name HB3
  or resid 38 and name HB2
  or resid 41 and name HB3
  or resid 41 and name HB2
  or resid 44 and name HB2
  or resid 88 and name HB2
  or resid 88 and name HB3
  or resid 89 and name HB
  or resid 102 and name HB3
  ) 2.7 0.5 0.5 volume=2.498 peak=1831 ppm1=1.691 ppm2=1.913